3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one

C18H18N4O3 — CID 124994695

IUPAC3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one
SMILESCc1ccnc([C@H]2CCN(C(=O)c3ccc4oc(=O)n(C)c4c3)C2)n1
InChIInChI=1S/C18H18N4O3/c1-11-5-7-19-16(20-11)13-6-8-22(10-13)17(23)12-3-4-15-14(9-12)21(2)18(24)25-15/h3-5,7,9,13H,6,8,10H2,1-2H3/t13-/m0/s1
InChIKeyQGIJVCUCTSCNKW-ZDUSSCGKSA-N
MW338.37 g/mol
LogP1.86
Rot. Bonds2

About 3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one

3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one (PubChem CID 124994695) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one
PubChem CID124994695
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one
SMILESCc1ccnc([C@H]2CCN(C(=O)c3ccc4oc(=O)n(C)c4c3)C2)n1
InChIInChI=1S/C18H18N4O3/c1-11-5-7-19-16(20-11)13-6-8-22(10-13)17(23)12-3-4-15-14(9-12)21(2)18(24)25-15/h3-5,7,9,13H,6,8,10H2,1-2H3/t13-/m0/s1
InChIKeyQGIJVCUCTSCNKW-ZDUSSCGKSA-N
XLogP1.86
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 127246578
3-methyl-5-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one
CID 124991358
N-[4-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-2-pyridinyl]acetamide
CID 125021033
N-[4-[3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-2-pyridinyl]acetamide
CID 127246605
3H-benzimidazol-5-yl-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 124968805
3-methyl-5-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one
CID 124989932
3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110683258
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 110259339
(5-methylpyrazin-2-yl)-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 175652427
3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one
CID 110102911
[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone
CID 127246620
(2-methyl-1-benzofuran-5-yl)-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124969462

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one (CID 124994695) is 3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one is Cc1ccnc([C@H]2CCN(C(=O)c3ccc4oc(=O)n(C)c4c3)C2)n1.
What is the InChIKey of 3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one?
The InChIKey is QGIJVCUCTSCNKW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-11-5-7-19-16(20-11)13-6-8-22(10-13)17(23)12-3-4-15-14(9-12)21(2)18(24)25-15/h3-5,7,9,13H,6,8,10H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one?
3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one has a molecular weight of 338.37 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 124994695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).