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

C48H48Cl2F6N12O4 — CID 157477755

IUPACN-[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
SMILESCc1ncncc1-c1nc2ccc(F)cc2n1C1CC1.Cc1ncncc1C(=O)Nc1ccc(F)cc1NC1CC1.Cc1ncncc1C(=O)O.ClCCl.Nc1ccc(F)cc1NC1CC1.O=CC(F)(F)F
InChIInChI=1S/C15H15FN4O.C15H13FN4.C9H11FN2.C6H6N2O2.C2HF3O.CH2Cl2/c1-9-12(7-17-8-18-9)15(21)20-13-5-2-10(16)6-14(13)19-11-3-4-11;1-9-12(7-17-8-18-9)15-19-13-5-2-10(16)6-14(13)20(15)11-3-4-11;10-6-1-4-8(11)9(5-6)12-7-2-3-7;1-4-5(6(9)10)2-7-3-8-4;3-2(4,5)1-6;2-1-3/h2,5-8,11,19H,3-4H2,1H3,(H,20,21);2,5-8,11H,3-4H2,1H3;1,4-5,7,12H,2-3,11H2;2-3H,1H3,(H,9,10);1H;1H2
InChIKeyBVUINOIPAURROI-UHFFFAOYSA-N
MW1041.89 g/mol
LogP10.66
Rot. Bonds9

About 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

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 (PubChem CID 157477755) has the molecular formula C48H48Cl2F6N12O4 and a molecular weight of 1041.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID157477755
Molecular FormulaC48H48Cl2F6N12O4
Molecular Weight1041.89 g/mol
Exact Mass1040.32
IUPAC NameN-[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
SMILESCc1ncncc1-c1nc2ccc(F)cc2n1C1CC1.Cc1ncncc1C(=O)Nc1ccc(F)cc1NC1CC1.Cc1ncncc1C(=O)O.ClCCl.Nc1ccc(F)cc1NC1CC1.O=CC(F)(F)F
InChIInChI=1S/C15H15FN4O.C15H13FN4.C9H11FN2.C6H6N2O2.C2HF3O.CH2Cl2/c1-9-12(7-17-8-18-9)15(21)20-13-5-2-10(16)6-14(13)19-11-3-4-11;1-9-12(7-17-8-18-9)15-19-13-5-2-10(16)6-14(13)20(15)11-3-4-11;10-6-1-4-8(11)9(5-6)12-7-2-3-7;1-4-5(6(9)10)2-7-3-8-4;3-2(4,5)1-6;2-1-3/h2,5-8,11,19H,3-4H2,1H3,(H,20,21);2,5-8,11H,3-4H2,1H3;1,4-5,7,12H,2-3,11H2;2-3H,1H3,(H,9,10);1H;1H2
InChIKeyBVUINOIPAURROI-UHFFFAOYSA-N
XLogP10.66
TPSA228.71 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.89
LogP ≤ 510.66
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-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 with MolForge

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Related Compounds

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
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
N-[2-(cyclopropylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-cyclopropyl-4-isocyanobenzene-1,2-diamine;1-cyclopropyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;dichloromethane;6-methoxypyridazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 158988889
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
6-chloro-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;6-chloropyridazine-4-carboxylic acid;2-(6-chloropyridazin-4-yl)-1-cyclopropyl-6-fluorobenzimidazole;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)pyridazine-3-carbonitrile;dichloromethane;2,2,2-trifluoroacetaldehyde
CID 159446338
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-[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;methane;phosphoryl trichloride;4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 161199113
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncncc1-c1nc2ccc(F)cc2n1C1CC1.Cc1ncncc1C(=O)Nc1ccc(F)cc1NC1CC1.Cc1ncncc1C(=O)O.ClCCl.Nc1ccc(F)cc1NC1CC1.O=CC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BVUINOIPAURROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O.C15H13FN4.C9H11FN2.C6H6N2O2.C2HF3O.CH2Cl2/c1-9-12(7-17-8-18-9)15(21)20-13-5-2-10(16)6-14(13)19-11-3-4-11;1-9-12(7-17-8-18-9)15-19-13-5-2-10(16)6-14(13)20(15)11-3-4-11;10-6-1-4-8(11)9(5-6)12-7-2-3-7;1-4-5(6(9)10)2-7-3-8-4;3-2(4,5)1-6;2-1-3/h2,5-8,11,19H,3-4H2,1H3,(H,20,21);2,5-8,11H,3-4H2,1H3;1,4-5,7,12H,2-3,11H2;2-3H,1H3,(H,9,10);1H;1H2.
What are the key properties of 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?
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 has a molecular weight of 1041.89 g/mol, XLogP of 10.66, 9 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-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 is sourced from PubChem (CID 157477755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).