(4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

C20H28N4O3 — CID 42580735

IUPAC(4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2CC(=O)NC(N3C[C@H](C)C[C@@H](C)C3)=N2)cc1
InChIInChI=1S/C20H28N4O3/c1-4-27-16-7-5-15(6-8-16)21-19(26)17-10-18(25)23-20(22-17)24-11-13(2)9-14(3)12-24/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,21,26)(H,22,23,25)/t13-,14-,17-/m1/s1
InChIKeyDKBFSGDYULSANX-CKEIUWERSA-N
MW372.47 g/mol
LogP2.25
Rot. Bonds4

About (4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

(4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (PubChem CID 42580735) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is (4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
PubChem CID42580735
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2CC(=O)NC(N3C[C@H](C)C[C@@H](C)C3)=N2)cc1
InChIInChI=1S/C20H28N4O3/c1-4-27-16-7-5-15(6-8-16)21-19(26)17-10-18(25)23-20(22-17)24-11-13(2)9-14(3)12-24/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,21,26)(H,22,23,25)/t13-,14-,17-/m1/s1
InChIKeyDKBFSGDYULSANX-CKEIUWERSA-N
XLogP2.25
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2027293
(4R)-2-(4-ethylpiperazin-4-ium-1-yl)-N-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2027295
N-(4-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 6485542
(7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135938182
ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate
CID 40814571
(4R)-2-morpholin-4-yl-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 40975980
N-(4-methylphenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2955635
(4S)-N-(2-ethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182768
(4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 40814603
(4S)-N-(4-bromophenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 41090793
(4R)-6-oxo-2-(4-phenylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 7413359
(4R)-6-oxo-N-(4-propan-2-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 7447000

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The IUPAC name of (4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (CID 42580735) is (4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for (4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The canonical SMILES for (4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is CCOc1ccc(NC(=O)[C@H]2CC(=O)NC(N3C[C@H](C)C[C@@H](C)C3)=N2)cc1.
What is the InChIKey of (4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The InChIKey is DKBFSGDYULSANX-CKEIUWERSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-4-27-16-7-5-15(6-8-16)21-19(26)17-10-18(25)23-20(22-17)24-11-13(2)9-14(3)12-24/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,21,26)(H,22,23,25)/t13-,14-,17-/m1/s1.
What are the key properties of (4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
(4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 42580735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).