(2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide

C22H19ClN4O3 — CID 92874936

IUPAC(2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide
SMILESCc1cccc(N(C)C(=O)[C@H](C)n2cnc3onc(-c4ccc(Cl)cc4)c3c2=O)c1
InChIInChI=1S/C22H19ClN4O3/c1-13-5-4-6-17(11-13)26(3)21(28)14(2)27-12-24-20-18(22(27)29)19(25-30-20)15-7-9-16(23)10-8-15/h4-12,14H,1-3H3/t14-/m0/s1
InChIKeyYWKAVXZWMFZZGQ-AWEZNQCLSA-N
MW422.87 g/mol
LogP4.24
Rot. Bonds4

About (2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide

(2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide (PubChem CID 92874936) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is (2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide
PubChem CID92874936
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name(2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide
SMILESCc1cccc(N(C)C(=O)[C@H](C)n2cnc3onc(-c4ccc(Cl)cc4)c3c2=O)c1
InChIInChI=1S/C22H19ClN4O3/c1-13-5-4-6-17(11-13)26(3)21(28)14(2)27-12-24-20-18(22(27)29)19(25-30-20)15-7-9-16(23)10-8-15/h4-12,14H,1-3H3/t14-/m0/s1
InChIKeyYWKAVXZWMFZZGQ-AWEZNQCLSA-N
XLogP4.24
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-methyl-2-(3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-(3-methylphenyl)propanamide
CID 92751483
(2R)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2,6-dimethylphenyl)propanamide
CID 92874951
(2S)-N-(5-chloro-2-methylphenyl)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 92874940
(2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxy-5-methylphenyl)butanamide
CID 92874956
N-(3-chlorophenyl)-2-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46358080
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46350114
N-(5-chloro-2-methoxyphenyl)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]butanamide
CID 46350161
3-(4-chlorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 129219680
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 46350148
3-(4-fluorophenyl)-5-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 20922476
N-(5-chloro-2-methoxyphenyl)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46350116
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide
CID 46350111

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide (CID 92874936) is (2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide is Cc1cccc(N(C)C(=O)[C@H](C)n2cnc3onc(-c4ccc(Cl)cc4)c3c2=O)c1.
What is the InChIKey of (2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide?
The InChIKey is YWKAVXZWMFZZGQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-13-5-4-6-17(11-13)26(3)21(28)14(2)27-12-24-20-18(22(27)29)19(25-30-20)15-7-9-16(23)10-8-15/h4-12,14H,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide?
(2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide has a molecular weight of 422.87 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 92874936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).