N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-2-methylbenzenesulfonamide

C21H18N4O4S — CID 118617094

IUPACN-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-2-methylbenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C21H18N4O4S/c1-14-5-3-4-6-18(14)30(27,28)24-17-11-16(12-23-21(17)29-2)15-7-8-19-22-10-9-20(26)25(19)13-15/h3-13,24H,1-2H3
InChIKeyRCQWYHXWMACQHH-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.87
Rot. Bonds5

About N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-2-methylbenzenesulfonamide

N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-2-methylbenzenesulfonamide (PubChem CID 118617094) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-2-methylbenzenesulfonamide
PubChem CID118617094
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC NameN-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-2-methylbenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C21H18N4O4S/c1-14-5-3-4-6-18(14)30(27,28)24-17-11-16(12-23-21(17)29-2)15-7-8-19-22-10-9-20(26)25(19)13-15/h3-13,24H,1-2H3
InChIKeyRCQWYHXWMACQHH-UHFFFAOYSA-N
XLogP2.87
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-2-methylbenzenesulfonamide (CID 118617094) is N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-2-methylbenzenesulfonamide is COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccccc1C.
What is the InChIKey of N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-2-methylbenzenesulfonamide?
The InChIKey is RCQWYHXWMACQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-14-5-3-4-6-18(14)30(27,28)24-17-11-16(12-23-21(17)29-2)15-7-8-19-22-10-9-20(26)25(19)13-15/h3-13,24H,1-2H3.
What are the key properties of N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-2-methylbenzenesulfonamide?
N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-2-methylbenzenesulfonamide has a molecular weight of 422.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 118617094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).