(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate

C22H25N3O6S — CID 55357739

IUPAC(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)NC(C(=O)OCc2cc(=O)n3cccc(C)c3n2)C(C)C)cc1
InChIInChI=1S/C22H25N3O6S/c1-14(2)20(24-32(28,29)18-9-7-17(30-4)8-10-18)22(27)31-13-16-12-19(26)25-11-5-6-15(3)21(25)23-16/h5-12,14,20,24H,13H2,1-4H3
InChIKeyUPYSCQNBYSJQBB-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.06
Rot. Bonds8

About (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55357739) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55357739
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)NC(C(=O)OCc2cc(=O)n3cccc(C)c3n2)C(C)C)cc1
InChIInChI=1S/C22H25N3O6S/c1-14(2)20(24-32(28,29)18-9-7-17(30-4)8-10-18)22(27)31-13-16-12-19(26)25-11-5-6-15(3)21(25)23-16/h5-12,14,20,24H,13H2,1-4H3
InChIKeyUPYSCQNBYSJQBB-UHFFFAOYSA-N
XLogP2.06
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927031
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940804
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928619
1-(2,5-dimethoxyphenyl)-3-[2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46356093
(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16578703
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847272
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734503
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 51582183
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55939076
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8892732
pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 43008735
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 46805251

Frequently Asked Questions

What is the IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate (CID 55357739) is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate is COc1ccc(S(=O)(=O)NC(C(=O)OCc2cc(=O)n3cccc(C)c3n2)C(C)C)cc1.
What is the InChIKey of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is UPYSCQNBYSJQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-14(2)20(24-32(28,29)18-9-7-17(30-4)8-10-18)22(27)31-13-16-12-19(26)25-11-5-6-15(3)21(25)23-16/h5-12,14,20,24H,13H2,1-4H3.
What are the key properties of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 459.52 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55357739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).