2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide

C21H23F2N5O — CID 44587858

IUPAC2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCC(F)(F)CC2)n1
InChIInChI=1S/C21H23F2N5O/c22-21(23)9-6-16(7-10-21)13-27-19-17(14-26-18(12-24)28-19)20(29)25-11-8-15-4-2-1-3-5-15/h1-5,14,16H,6-11,13H2,(H,25,29)(H,26,27,28)
InChIKeyYEOKXFGVPJIODJ-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.56
Rot. Bonds7

About 2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide

2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide (PubChem CID 44587858) has the molecular formula C21H23F2N5O and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
PubChem CID44587858
Molecular FormulaC21H23F2N5O
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCC(F)(F)CC2)n1
InChIInChI=1S/C21H23F2N5O/c22-21(23)9-6-16(7-10-21)13-27-19-17(14-26-18(12-24)28-19)20(29)25-11-8-15-4-2-1-3-5-15/h1-5,14,16H,6-11,13H2,(H,25,29)(H,26,27,28)
InChIKeyYEOKXFGVPJIODJ-UHFFFAOYSA-N
XLogP3.56
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 59396553
2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 45488985
6-[(4,4-difluorocyclohexyl)methylamino]pyridine-3-carbonitrile
CID 174274469
1-N,4-N-bis[2-(2-phenylethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 4930342
N-(2-phenylethyl)-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 44764076
N-(2-phenylethyl)-2-phenylmethoxyquinoline-4-carboxamide
CID 22577997
N-(2-phenylethyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259381
5-chloro-2-(ethylamino)-N-(2-phenylethyl)pyridine-4-carboxamide
CID 114921831
2-fluoro-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]benzamide
CID 16895768
N-(2-phenylethyl)-2-(propylamino)pyridine-3-carboxamide
CID 62167056
(2R)-2-[[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylic acid
CID 67101044
methyl 2-(2-phenylethylcarbamoyl)benzoate
CID 23935800

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide (CID 44587858) is 2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide is N#Cc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCC(F)(F)CC2)n1.
What is the InChIKey of 2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide?
The InChIKey is YEOKXFGVPJIODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O/c22-21(23)9-6-16(7-10-21)13-27-19-17(14-26-18(12-24)28-19)20(29)25-11-8-15-4-2-1-3-5-15/h1-5,14,16H,6-11,13H2,(H,25,29)(H,26,27,28).
What are the key properties of 2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide?
2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-[(4,4-difluorocyclohexyl)methylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 44587858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).