4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one

C22H28N4O3 — CID 136850355

IUPAC4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
SMILESCOc1cccc(CNc2nc([C@@H]3CC(=O)N(C4CCCCC4)C3)cc(=O)[nH]2)c1
InChIInChI=1S/C22H28N4O3/c1-29-18-9-5-6-15(10-18)13-23-22-24-19(12-20(27)25-22)16-11-21(28)26(14-16)17-7-3-2-4-8-17/h5-6,9-10,12,16-17H,2-4,7-8,11,13-14H2,1H3,(H2,23,24,25,27)/t16-/m1/s1
InChIKeyXADAQKRNMCDIOR-MRXNPFEDSA-N
MW396.49 g/mol
LogP3.04
Rot. Bonds6

About 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one

4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136850355) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136850355
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
SMILESCOc1cccc(CNc2nc([C@@H]3CC(=O)N(C4CCCCC4)C3)cc(=O)[nH]2)c1
InChIInChI=1S/C22H28N4O3/c1-29-18-9-5-6-15(10-18)13-23-22-24-19(12-20(27)25-22)16-11-21(28)26(14-16)17-7-3-2-4-8-17/h5-6,9-10,12,16-17H,2-4,7-8,11,13-14H2,1H3,(H2,23,24,25,27)/t16-/m1/s1
InChIKeyXADAQKRNMCDIOR-MRXNPFEDSA-N
XLogP3.04
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136860896
1-cyclohexyl-N-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4251315
(3S)-1-cyclopentyl-N-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 32734074
2-(azepan-1-yl)-4-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
CID 136881815
4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one
CID 136869344
4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 135993652
4-cyclopentyl-2-[(3-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 136729467
2-[(3-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741360
1-[[(3S)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-3-[(3-methoxyphenyl)methyl]-1-methylurea
CID 126448423
8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493345
4-cyclopropyl-2-[(3-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 135975552
(4R)-1-cyclohexyl-4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99746311

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one (CID 136850355) is 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one is COc1cccc(CNc2nc([C@@H]3CC(=O)N(C4CCCCC4)C3)cc(=O)[nH]2)c1.
What is the InChIKey of 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is XADAQKRNMCDIOR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-29-18-9-5-6-15(10-18)13-23-22-24-19(12-20(27)25-22)16-11-21(28)26(14-16)17-7-3-2-4-8-17/h5-6,9-10,12,16-17H,2-4,7-8,11,13-14H2,1H3,(H2,23,24,25,27)/t16-/m1/s1.
What are the key properties of 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one?
4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 396.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136850355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).