N-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde

C54H60Cl2F6N12O4 — CID 158520810

IUPACN-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESCC(C)c1ncncc1-c1nc2ccc(F)cc2n1C1CC1.CC(C)c1ncncc1C(=O)Nc1ccc(F)cc1NC1CC1.CC(C)c1ncncc1C(=O)O.ClCCl.Nc1ccc(F)cc1NC1CC1.O=CC(F)(F)F
InChIInChI=1S/C17H19FN4O.C17H17FN4.C9H11FN2.C8H10N2O2.C2HF3O.CH2Cl2/c1-10(2)16-13(8-19-9-20-16)17(23)22-14-6-3-11(18)7-15(14)21-12-4-5-12;1-10(2)16-13(8-19-9-20-16)17-21-14-6-3-11(18)7-15(14)22(17)12-4-5-12;10-6-1-4-8(11)9(5-6)12-7-2-3-7;1-5(2)7-6(8(11)12)3-9-4-10-7;3-2(4,5)1-6;2-1-3/h3,6-10,12,21H,4-5H2,1-2H3,(H,22,23);3,6-10,12H,4-5H2,1-2H3;1,4-5,7,12H,2-3,11H2;3-5H,1-2H3,(H,11,12);1H;1H2
InChIKeyHMELSZKNDVFRHU-UHFFFAOYSA-N
MW1126.05 g/mol
LogP13.11
Rot. Bonds12

About N-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde

N-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 158520810) has the molecular formula C54H60Cl2F6N12O4 and a molecular weight of 1126.05 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde
PubChem CID158520810
Molecular FormulaC54H60Cl2F6N12O4
Molecular Weight1126.05 g/mol
Exact Mass1124.41
IUPAC NameN-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESCC(C)c1ncncc1-c1nc2ccc(F)cc2n1C1CC1.CC(C)c1ncncc1C(=O)Nc1ccc(F)cc1NC1CC1.CC(C)c1ncncc1C(=O)O.ClCCl.Nc1ccc(F)cc1NC1CC1.O=CC(F)(F)F
InChIInChI=1S/C17H19FN4O.C17H17FN4.C9H11FN2.C8H10N2O2.C2HF3O.CH2Cl2/c1-10(2)16-13(8-19-9-20-16)17(23)22-14-6-3-11(18)7-15(14)21-12-4-5-12;1-10(2)16-13(8-19-9-20-16)17-21-14-6-3-11(18)7-15(14)22(17)12-4-5-12;10-6-1-4-8(11)9(5-6)12-7-2-3-7;1-5(2)7-6(8(11)12)3-9-4-10-7;3-2(4,5)1-6;2-1-3/h3,6-10,12,21H,4-5H2,1-2H3,(H,22,23);3,6-10,12H,4-5H2,1-2H3;1,4-5,7,12H,2-3,11H2;3-5H,1-2H3,(H,11,12);1H;1H2
InChIKeyHMELSZKNDVFRHU-UHFFFAOYSA-N
XLogP13.11
TPSA228.71 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.05
LogP ≤ 513.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

N-[2-(cyclopropylamino)-4-fluorophenyl]-4-methylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-methylpyrimidin-5-yl)benzimidazole;dichloromethane;4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 157477755
2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol;5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde
CID 157582043
2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-5,6-difluorobenzimidazole;4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde
CID 157968899
potassium;N-[2-(ethylamino)-4,5-difluorophenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4,5-difluorobenzene-1,2-diamine;1-ethyl-5,6-difluoro-2-(4-methylpyrimidin-5-yl)benzimidazole;2-methylpropan-2-ol;oxido-oxidooxy-oxophosphanium;potassiopotassium;4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 159341754
N-[4-chloro-2-(cyclopropylamino)phenyl]-4-ethylpyrimidine-5-carboxamide;4-chloro-2-N-cyclopropylbenzene-1,2-diamine;6-chloro-1-cyclopropyl-2-(4-ethylpyrimidin-5-yl)benzimidazole;dichloromethane;4-ethylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 160155594
potassium;N-[2-(ethylamino)-4,5-difluorophenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide;2-N-ethyl-4,5-difluorobenzene-1,2-diamine;1-ethyl-5,6-difluoro-2-[4-(trifluoromethyl)pyrimidin-5-yl]benzimidazole;2-methylpropan-2-ol;oxido-oxidooxy-oxophosphanium;potassiopotassium;4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 160220582
N-[2-(cyclopropylamino)-4-fluorophenyl]-4-methoxypyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-methoxypyrimidin-5-yl)benzimidazole;dichloromethane;4-methoxypyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 161758201
N-[2-(cyclopropylamino)-4-fluorophenyl]-4-ethylpyrimidine-5-carboxamide;1-cyclopropyl-2-(4-ethylpyrimidin-5-yl)-6-fluorobenzimidazole;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;dichloromethane;4-ethylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 161816588
N-[6-chloro-2-(cyclopropylamino)-3-pyridinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide;6-chloro-2-N-cyclopropylpyridine-2,3-diamine;5-chloro-3-cyclopropyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]imidazo[4,5-b]pyridine;methane;phosphoryl trichloride;4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 162130185
N-[6-chloro-2-(cyclopropylamino)-3-pyridinyl]-4-methylpyrimidine-5-carboxamide;5-chloro-3-cyclopropyl-2-(4-methylpyrimidin-5-yl)imidazo[4,5-b]pyridine;6-chloro-2-N-cyclopropylpyridine-2,3-diamine;dichloromethane;4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 164013236
2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]propan-2-ol;5-(2-hydroxypropan-2-yl)pyridine-3-carbaldehyde
CID 157123165
4-ethyl-N-[2-(ethylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;1-ethyl-2-(4-ethylpyrimidin-5-yl)-6-fluorobenzimidazole;2-N-ethyl-4-fluorobenzene-1,2-diamine;4-ethylpyrimidine-5-carboxylic acid
CID 157974314

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde (CID 158520810) is N-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde is CC(C)c1ncncc1-c1nc2ccc(F)cc2n1C1CC1.CC(C)c1ncncc1C(=O)Nc1ccc(F)cc1NC1CC1.CC(C)c1ncncc1C(=O)O.ClCCl.Nc1ccc(F)cc1NC1CC1.O=CC(F)(F)F.
What is the InChIKey of N-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is HMELSZKNDVFRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O.C17H17FN4.C9H11FN2.C8H10N2O2.C2HF3O.CH2Cl2/c1-10(2)16-13(8-19-9-20-16)17(23)22-14-6-3-11(18)7-15(14)21-12-4-5-12;1-10(2)16-13(8-19-9-20-16)17-21-14-6-3-11(18)7-15(14)22(17)12-4-5-12;10-6-1-4-8(11)9(5-6)12-7-2-3-7;1-5(2)7-6(8(11)12)3-9-4-10-7;3-2(4,5)1-6;2-1-3/h3,6-10,12,21H,4-5H2,1-2H3,(H,22,23);3,6-10,12H,4-5H2,1-2H3;1,4-5,7,12H,2-3,11H2;3-5H,1-2H3,(H,11,12);1H;1H2.
What are the key properties of N-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde?
N-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1126.05 g/mol, XLogP of 13.11, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-4-fluorophenyl]-4-propan-2-ylpyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;dichloromethane;4-propan-2-ylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158520810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).