(3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide

C18H20N4O3 — CID 95985931

IUPAC(3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)ncn1
InChIInChI=1S/C18H20N4O3/c1-11-4-5-14(6-12(11)2)22-9-13(7-17(22)23)18(24)21-15-8-16(25-3)20-10-19-15/h4-6,8,10,13H,7,9H2,1-3H3,(H,19,20,21,24)/t13-/m0/s1
InChIKeyNKUJNWPANXTMEB-ZDUSSCGKSA-N
MW340.38 g/mol
LogP2.09
Rot. Bonds4

About (3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 95985931) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID95985931
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)ncn1
InChIInChI=1S/C18H20N4O3/c1-11-4-5-14(6-12(11)2)22-9-13(7-17(22)23)18(24)21-15-8-16(25-3)20-10-19-15/h4-6,8,10,13H,7,9H2,1-3H3,(H,19,20,21,24)/t13-/m0/s1
InChIKeyNKUJNWPANXTMEB-ZDUSSCGKSA-N
XLogP2.09
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 90545263
(3S)-N-(2,4-dimethylphenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 847984
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 7438951
(3S)-1-(3,4-dimethylphenyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393016
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40977070
N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186151
1-(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55573632
1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide
CID 122308134
1-(3,4-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6497645
(3R)-1-(3-methoxyphenyl)-N-(5-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 25332343
N-tert-butyl-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497633

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide (CID 95985931) is (3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide is COc1cc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)ncn1.
What is the InChIKey of (3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NKUJNWPANXTMEB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11-4-5-14(6-12(11)2)22-9-13(7-17(22)23)18(24)21-15-8-16(25-3)20-10-19-15/h4-6,8,10,13H,7,9H2,1-3H3,(H,19,20,21,24)/t13-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 340.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 95985931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).