N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

C18H22N4O3 — CID 95208505

IUPACN-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCc1ccc(CN2CC[C@H](CNC(=O)c3cc(=O)[nH]c(=O)[nH]3)C2)cc1
InChIInChI=1S/C18H22N4O3/c1-12-2-4-13(5-3-12)10-22-7-6-14(11-22)9-19-17(24)15-8-16(23)21-18(25)20-15/h2-5,8,14H,6-7,9-11H2,1H3,(H,19,24)(H2,20,21,23,25)/t14-/m1/s1
InChIKeyBPFNXQSXBHNSIP-CQSZACIVSA-N
MW342.40 g/mol
LogP0.62
Rot. Bonds5

About N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 95208505) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
PubChem CID95208505
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCc1ccc(CN2CC[C@H](CNC(=O)c3cc(=O)[nH]c(=O)[nH]3)C2)cc1
InChIInChI=1S/C18H22N4O3/c1-12-2-4-13(5-3-12)10-22-7-6-14(11-22)9-19-17(24)15-8-16(23)21-18(25)20-15/h2-5,8,14H,6-7,9-11H2,1H3,(H,19,24)(H2,20,21,23,25)/t14-/m1/s1
InChIKeyBPFNXQSXBHNSIP-CQSZACIVSA-N
XLogP0.62
TPSA98.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide with MolForge

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Related Compounds

N-[(4-methylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 110698232
N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 77087273
N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]indolizine-2-carboxamide
CID 92883104
6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 22262585
N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 136826974
4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one
CID 83980859
methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980816
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-6-methyl-1H-indole-2-carboxamide
CID 95160462
5-amino-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 154793920
1-benzyl-3-methyl-N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-oxoquinoxaline-6-carboxamide
CID 95065840
6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene
CID 70038123
N-[[1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-hydroxybenzamide
CID 56707945

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 95208505) is N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is Cc1ccc(CN2CC[C@H](CNC(=O)c3cc(=O)[nH]c(=O)[nH]3)C2)cc1.
What is the InChIKey of N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The InChIKey is BPFNXQSXBHNSIP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-2-4-13(5-3-12)10-22-7-6-14(11-22)9-19-17(24)15-8-16(23)21-18(25)20-15/h2-5,8,14H,6-7,9-11H2,1H3,(H,19,24)(H2,20,21,23,25)/t14-/m1/s1.
What are the key properties of N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 95208505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).