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

C25H29ClN4O6S — CID 16565505

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)C(C)C)c1
InChIInChI=1S/C25H29ClN4O6S/c1-5-29(6-2)37(34,35)20-9-7-8-17(12-20)24(32)28-23(16(3)4)25(33)36-15-19-13-22(31)30-14-18(26)10-11-21(30)27-19/h7-14,16,23H,5-6,15H2,1-4H3,(H,28,32)/t23-/m0/s1
InChIKeyPYYCZBXMVPQJMX-QHCPKHFHSA-N
MW549.05 g/mol
LogP2.88
Rot. Bonds10

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

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate (PubChem CID 16565505) has the molecular formula C25H29ClN4O6S and a molecular weight of 549.05 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
PubChem CID16565505
Molecular FormulaC25H29ClN4O6S
Molecular Weight549.05 g/mol
Exact Mass548.15
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)C(C)C)c1
InChIInChI=1S/C25H29ClN4O6S/c1-5-29(6-2)37(34,35)20-9-7-8-17(12-20)24(32)28-23(16(3)4)25(33)36-15-19-13-22(31)30-14-18(26)10-11-21(30)27-19/h7-14,16,23H,5-6,15H2,1-4H3,(H,28,32)/t23-/m0/s1
InChIKeyPYYCZBXMVPQJMX-QHCPKHFHSA-N
XLogP2.88
TPSA127.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.05
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate (CID 16565505) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)C(C)C)c1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The InChIKey is PYYCZBXMVPQJMX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29ClN4O6S/c1-5-29(6-2)37(34,35)20-9-7-8-17(12-20)24(32)28-23(16(3)4)25(33)36-15-19-13-22(31)30-14-18(26)10-11-21(30)27-19/h7-14,16,23H,5-6,15H2,1-4H3,(H,28,32)/t23-/m0/s1.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 549.05 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 16565505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).