N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]-4,5-dihydropyrimidine-4-carboxamide

C23H31F2N5O — CID 163799301

IUPACN-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]-4,5-dihydropyrimidine-4-carboxamide
SMILESCN(CCc1ccccc1)C1=NC(C(=O)NCC2CC2)CC(N2CCCC(F)(F)C2)=N1
InChIInChI=1S/C23H31F2N5O/c1-29(13-10-17-6-3-2-4-7-17)22-27-19(21(31)26-15-18-8-9-18)14-20(28-22)30-12-5-11-23(24,25)16-30/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,26,31)
InChIKeyNDPLXJMTGLRDMR-UHFFFAOYSA-N
MW431.53 g/mol
LogP2.94
Rot. Bonds6

About N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]-4,5-dihydropyrimidine-4-carboxamide

N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]-4,5-dihydropyrimidine-4-carboxamide (PubChem CID 163799301) has the molecular formula C23H31F2N5O and a molecular weight of 431.53 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]-4,5-dihydropyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]-4,5-dihydropyrimidine-4-carboxamide
PubChem CID163799301
Molecular FormulaC23H31F2N5O
Molecular Weight431.53 g/mol
Exact Mass431.25
IUPAC NameN-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]-4,5-dihydropyrimidine-4-carboxamide
SMILESCN(CCc1ccccc1)C1=NC(C(=O)NCC2CC2)CC(N2CCCC(F)(F)C2)=N1
InChIInChI=1S/C23H31F2N5O/c1-29(13-10-17-6-3-2-4-7-17)22-27-19(21(31)26-15-18-8-9-18)14-20(28-22)30-12-5-11-23(24,25)16-30/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,26,31)
InChIKeyNDPLXJMTGLRDMR-UHFFFAOYSA-N
XLogP2.94
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]-4,5-dihydropyrimidine-4-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]-4,5-dihydropyrimidine-4-carboxamide (CID 163799301) is N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]-4,5-dihydropyrimidine-4-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]-4,5-dihydropyrimidine-4-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]-4,5-dihydropyrimidine-4-carboxamide is CN(CCc1ccccc1)C1=NC(C(=O)NCC2CC2)CC(N2CCCC(F)(F)C2)=N1.
What is the InChIKey of N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]-4,5-dihydropyrimidine-4-carboxamide?
The InChIKey is NDPLXJMTGLRDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O/c1-29(13-10-17-6-3-2-4-7-17)22-27-19(21(31)26-15-18-8-9-18)14-20(28-22)30-12-5-11-23(24,25)16-30/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,26,31).
What are the key properties of N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]-4,5-dihydropyrimidine-4-carboxamide?
N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]-4,5-dihydropyrimidine-4-carboxamide has a molecular weight of 431.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]-4,5-dihydropyrimidine-4-carboxamide is sourced from PubChem (CID 163799301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).