3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one

C20H22N4O4 — CID 135963664

IUPAC3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESCCc1cc(=O)[nH]c([C@@H]2CCCN2C(=O)CCn2c(=O)oc3ccccc32)n1
InChIInChI=1S/C20H22N4O4/c1-2-13-12-17(25)22-19(21-13)15-7-5-10-23(15)18(26)9-11-24-14-6-3-4-8-16(14)28-20(24)27/h3-4,6,8,12,15H,2,5,7,9-11H2,1H3,(H,21,22,25)/t15-/m0/s1
InChIKeyUGFJRDUPVZTUMT-HNNXBMFYSA-N
MW382.42 g/mol
LogP1.99
Rot. Bonds5

About 3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one

3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one (PubChem CID 135963664) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
PubChem CID135963664
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESCCc1cc(=O)[nH]c([C@@H]2CCCN2C(=O)CCn2c(=O)oc3ccccc32)n1
InChIInChI=1S/C20H22N4O4/c1-2-13-12-17(25)22-19(21-13)15-7-5-10-23(15)18(26)9-11-24-14-6-3-4-8-16(14)28-20(24)27/h3-4,6,8,12,15H,2,5,7,9-11H2,1H3,(H,21,22,25)/t15-/m0/s1
InChIKeyUGFJRDUPVZTUMT-HNNXBMFYSA-N
XLogP1.99
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 136816540
3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 18098164
4-ethyl-2-[(2R)-1-(3-methyl-1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 135963671
N-[2-[(2R)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidine-1-carbonyl]phenyl]methanesulfonamide
CID 135963675
3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 125004054
3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 18170258
3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 33119201
3-[2-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 129428379
4-methyl-2-[1-(2-pyridin-2-ylacetyl)pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 136816533
3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
CID 41105401
3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2088423
2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136850480

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one (CID 135963664) is 3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one is CCc1cc(=O)[nH]c([C@@H]2CCCN2C(=O)CCn2c(=O)oc3ccccc32)n1.
What is the InChIKey of 3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The InChIKey is UGFJRDUPVZTUMT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-2-13-12-17(25)22-19(21-13)15-7-5-10-23(15)18(26)9-11-24-14-6-3-4-8-16(14)28-20(24)27/h3-4,6,8,12,15H,2,5,7,9-11H2,1H3,(H,21,22,25)/t15-/m0/s1.
What are the key properties of 3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one has a molecular weight of 382.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 135963664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).