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

C23H21ClN4O4 — CID 92874956

IUPAC(2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxy-5-methylphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1cc(C)ccc1OC)n1cnc2onc(-c3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C23H21ClN4O4/c1-4-17(21(29)26-16-11-13(2)5-10-18(16)31-3)28-12-25-22-19(23(28)30)20(27-32-22)14-6-8-15(24)9-7-14/h5-12,17H,4H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyUBZMXZRLSXRJFT-KRWDZBQOSA-N
MW452.90 g/mol
LogP4.61
Rot. Bonds6

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

(2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxy-5-methylphenyl)butanamide (PubChem CID 92874956) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is (2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxy-5-methylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxy-5-methylphenyl)butanamide
PubChem CID92874956
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name(2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxy-5-methylphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1cc(C)ccc1OC)n1cnc2onc(-c3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C23H21ClN4O4/c1-4-17(21(29)26-16-11-13(2)5-10-18(16)31-3)28-12-25-22-19(23(28)30)20(27-32-22)14-6-8-15(24)9-7-14/h5-12,17H,4H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyUBZMXZRLSXRJFT-KRWDZBQOSA-N
XLogP4.61
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]butanamide
CID 46350161
N-(5-chloro-2-methoxyphenyl)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46350116
(2S)-N-(5-chloro-2-methylphenyl)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 92874940
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46358092
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 40640795
(2R)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2,6-dimethylphenyl)propanamide
CID 92874951
(2S)-2-(4-chlorophenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 9172738
N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50760971
(2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-methyl-N-(3-methylphenyl)propanamide
CID 92874936
(2S)-N-(2,5-difluorophenyl)-2-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)butanamide
CID 93053055
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(2,5-dimethylphenyl)butanamide
CID 55433773
N-(5-chloro-2-methoxyphenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16805570

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-(2-methoxy-5-methylphenyl)butanamide?
The IUPAC name of (2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxy-5-methylphenyl)butanamide (CID 92874956) is (2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxy-5-methylphenyl)butanamide.
What is the SMILES notation for (2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxy-5-methylphenyl)butanamide?
The canonical SMILES for (2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxy-5-methylphenyl)butanamide is CC[C@@H](C(=O)Nc1cc(C)ccc1OC)n1cnc2onc(-c3ccc(Cl)cc3)c2c1=O.
What is the InChIKey of (2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxy-5-methylphenyl)butanamide?
The InChIKey is UBZMXZRLSXRJFT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-4-17(21(29)26-16-11-13(2)5-10-18(16)31-3)28-12-25-22-19(23(28)30)20(27-32-22)14-6-8-15(24)9-7-14/h5-12,17H,4H2,1-3H3,(H,26,29)/t17-/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-(2-methoxy-5-methylphenyl)butanamide?
(2S)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxy-5-methylphenyl)butanamide has a molecular weight of 452.90 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-methoxy-5-methylphenyl)butanamide is sourced from PubChem (CID 92874956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).