N-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide

C23H30N4O4 — CID 121025569

IUPACN-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(NCC1CCN(Cc2ccccc2)CC1)c1c[nH]c(=O)n(CC2CCCO2)c1=O
InChIInChI=1S/C23H30N4O4/c28-21(20-14-25-23(30)27(22(20)29)16-19-7-4-12-31-19)24-13-17-8-10-26(11-9-17)15-18-5-2-1-3-6-18/h1-3,5-6,14,17,19H,4,7-13,15-16H2,(H,24,28)(H,25,30)
InChIKeyLWBWBQJHUSCEOY-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.36
Rot. Bonds7

About N-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide

N-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121025569) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID121025569
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC NameN-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(NCC1CCN(Cc2ccccc2)CC1)c1c[nH]c(=O)n(CC2CCCO2)c1=O
InChIInChI=1S/C23H30N4O4/c28-21(20-14-25-23(30)27(22(20)29)16-19-7-4-12-31-19)24-13-17-8-10-26(11-9-17)15-18-5-2-1-3-6-18/h1-3,5-6,14,17,19H,4,7-13,15-16H2,(H,24,28)(H,25,30)
InChIKeyLWBWBQJHUSCEOY-UHFFFAOYSA-N
XLogP1.36
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluorophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025406
N-(4-carbamoylphenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025425
N-(2,5-dimethylphenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025463
N-(5-chloro-2-methoxyphenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025488
N-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 136524582
N-(2-methoxy-5-methylphenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025467
2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 38100664
5-amino-N-[(1-benzylpiperidin-4-yl)methyl]-2-methylbenzamide
CID 120645363
N-[(1-benzylpiperidin-4-yl)methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 99841245
N-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025570
3-(4-benzylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 109015843
1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 43925624

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 121025569) is N-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide is O=C(NCC1CCN(Cc2ccccc2)CC1)c1c[nH]c(=O)n(CC2CCCO2)c1=O.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is LWBWBQJHUSCEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c28-21(20-14-25-23(30)27(22(20)29)16-19-7-4-12-31-19)24-13-17-8-10-26(11-9-17)15-18-5-2-1-3-6-18/h1-3,5-6,14,17,19H,4,7-13,15-16H2,(H,24,28)(H,25,30).
What are the key properties of N-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
N-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121025569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).