2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde

C25H36ClF3N6O — CID 155686810

IUPAC2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde
SMILESCC.CCc1nc(Cl)nc(NCc2cccc(C(F)F)c2F)c1CC.CN1CC2CN(C=O)CN2C1
InChIInChI=1S/C16H17ClF3N3.C7H13N3O.C2H6/c1-3-10-12(4-2)22-16(17)23-15(10)21-8-9-6-5-7-11(13(9)18)14(19)20;1-8-2-7-3-9(6-11)5-10(7)4-8;1-2/h5-7,14H,3-4,8H2,1-2H3,(H,21,22,23);6-7H,2-5H2,1H3;1-2H3
InChIKeyNAHDANGYROYTIK-UHFFFAOYSA-N
MW529.05 g/mol
LogP4.96
Rot. Bonds7

About 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde

2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde (PubChem CID 155686810) has the molecular formula C25H36ClF3N6O and a molecular weight of 529.05 g/mol. Its IUPAC name is 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde.

Molecular Properties

Compound Name2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde
PubChem CID155686810
Molecular FormulaC25H36ClF3N6O
Molecular Weight529.05 g/mol
Exact Mass528.26
IUPAC Name2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde
SMILESCC.CCc1nc(Cl)nc(NCc2cccc(C(F)F)c2F)c1CC.CN1CC2CN(C=O)CN2C1
InChIInChI=1S/C16H17ClF3N3.C7H13N3O.C2H6/c1-3-10-12(4-2)22-16(17)23-15(10)21-8-9-6-5-7-11(13(9)18)14(19)20;1-8-2-7-3-9(6-11)5-10(7)4-8;1-2/h5-7,14H,3-4,8H2,1-2H3,(H,21,22,23);6-7H,2-5H2,1H3;1-2H3
InChIKeyNAHDANGYROYTIK-UHFFFAOYSA-N
XLogP4.96
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.05
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde with MolForge

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Related Compounds

1-[3-[[4-Methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117087469
4-[3-[2-(2-Oxoimidazolidin-1-yl)ethylamino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 11704419
N-[(3S)-1-[6-propyl-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 68286172
N-[1-[6-propyl-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 68286175
N-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 68286425
N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 68286427
N-[(3S)-1-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 68287202
N-[1-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 68287204
1-Chloro-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 87436193
(3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 118880172
N-[(3S)-1-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332069
N-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332233

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde?
The IUPAC name of 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde (CID 155686810) is 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde.
What is the SMILES notation for 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde?
The canonical SMILES for 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde is CC.CCc1nc(Cl)nc(NCc2cccc(C(F)F)c2F)c1CC.CN1CC2CN(C=O)CN2C1.
What is the InChIKey of 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde?
The InChIKey is NAHDANGYROYTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3.C7H13N3O.C2H6/c1-3-10-12(4-2)22-16(17)23-15(10)21-8-9-6-5-7-11(13(9)18)14(19)20;1-8-2-7-3-9(6-11)5-10(7)4-8;1-2/h5-7,14H,3-4,8H2,1-2H3,(H,21,22,23);6-7H,2-5H2,1H3;1-2H3.
What are the key properties of 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde?
2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde has a molecular weight of 529.05 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde is sourced from PubChem (CID 155686810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).