(3S)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)pyrrolidin-2-one

C20H24N4O3 — CID 164634792

IUPAC(3S)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)pyrrolidin-2-one
SMILESCOc1ccc(-c2ccnc(N[C@H]3CCN(C4CCOCC4)C3=O)n2)cc1
InChIInChI=1S/C20H24N4O3/c1-26-16-4-2-14(3-5-16)17-6-10-21-20(22-17)23-18-7-11-24(19(18)25)15-8-12-27-13-9-15/h2-6,10,15,18H,7-9,11-13H2,1H3,(H,21,22,23)/t18-/m0/s1
InChIKeyCTZRBXVAEFHSHC-SFHVURJKSA-N
MW368.44 g/mol
LogP2.34
Rot. Bonds5

About (3S)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)pyrrolidin-2-one

(3S)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)pyrrolidin-2-one (PubChem CID 164634792) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (3S)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)pyrrolidin-2-one
PubChem CID164634792
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(3S)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)pyrrolidin-2-one
SMILESCOc1ccc(-c2ccnc(N[C@H]3CCN(C4CCOCC4)C3=O)n2)cc1
InChIInChI=1S/C20H24N4O3/c1-26-16-4-2-14(3-5-16)17-6-10-21-20(22-17)23-18-7-11-24(19(18)25)15-8-12-27-13-9-15/h2-6,10,15,18H,7-9,11-13H2,1H3,(H,21,22,23)/t18-/m0/s1
InChIKeyCTZRBXVAEFHSHC-SFHVURJKSA-N
XLogP2.34
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidin-2-one
CID 166271542
4-(4-methoxyphenyl)-N-(1-methoxypiperidin-4-yl)pyrimidin-2-amine
CID 167788437
N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]morpholine-4-carboxamide
CID 11912818
4-[[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]amino]pyridine-2-carboxamide
CID 154752998
3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-methylcyclobutan-1-ol
CID 136582865
N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methanesulfonamide
CID 11912824
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methanesulfonamide
CID 73139560
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73139550
N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide
CID 11912001
N-(1-methylpiperidin-4-yl)-4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine
CID 54586041
(3S)-1-cyclopropyl-3-[[(1R)-1-(4-methoxyphenyl)propyl]amino]pyrrolidin-2-one
CID 97333444
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide
CID 73138996

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)pyrrolidin-2-one (CID 164634792) is (3S)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)pyrrolidin-2-one is COc1ccc(-c2ccnc(N[C@H]3CCN(C4CCOCC4)C3=O)n2)cc1.
What is the InChIKey of (3S)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)pyrrolidin-2-one?
The InChIKey is CTZRBXVAEFHSHC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-26-16-4-2-14(3-5-16)17-6-10-21-20(22-17)23-18-7-11-24(19(18)25)15-8-12-27-13-9-15/h2-6,10,15,18H,7-9,11-13H2,1H3,(H,21,22,23)/t18-/m0/s1.
What are the key properties of (3S)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)pyrrolidin-2-one?
(3S)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)pyrrolidin-2-one has a molecular weight of 368.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 164634792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).