(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate

C20H18Cl2N2O3 — CID 166333315

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2N2O3/c1-12(2)19(13-3-5-14(21)6-4-13)20(26)27-11-16-9-18(25)24-10-15(22)7-8-17(24)23-16/h3-10,12,19H,11H2,1-2H3/t19-/m0/s1
InChIKeySBXVBWXIAZRTGQ-IBGZPJMESA-N
MW405.28 g/mol
LogP4.48
Rot. Bonds5

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 166333315) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID166333315
Molecular FormulaC20H18Cl2N2O3
Molecular Weight405.28 g/mol
Exact Mass404.07
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2N2O3/c1-12(2)19(13-3-5-14(21)6-4-13)20(26)27-11-16-9-18(25)24-10-15(22)7-8-17(24)23-16/h3-10,12,19H,11H2,1-2H3/t19-/m0/s1
InChIKeySBXVBWXIAZRTGQ-IBGZPJMESA-N
XLogP4.48
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-methylphenyl)propanoate
CID 166191008
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-2-hydroxyacetate
CID 166213407
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-but-2-enoate
CID 46827729
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(4-chlorophenoxy)propanoate
CID 8520550
7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55989165
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16565486
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
7-chloro-2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 92846184
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
CID 18199830
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfonyl-3-phenylpropanoate
CID 166217122
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate
CID 18203514

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CID 166333315) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate is CC(C)[C@H](C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccc(Cl)cc1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is SBXVBWXIAZRTGQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c1-12(2)19(13-3-5-14(21)6-4-13)20(26)27-11-16-9-18(25)24-10-15(22)7-8-17(24)23-16/h3-10,12,19H,11H2,1-2H3/t19-/m0/s1.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 405.28 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 166333315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).