4-[[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide

C17H18N4O3S — CID 8933333

IUPAC4-[[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide
SMILESCc1ccc2nc(CNCc3ccc(S(N)(=O)=O)cc3)cc(=O)n2c1
InChIInChI=1S/C17H18N4O3S/c1-12-2-7-16-20-14(8-17(22)21(16)11-12)10-19-9-13-3-5-15(6-4-13)25(18,23)24/h2-8,11,19H,9-10H2,1H3,(H2,18,23,24)
InChIKeyPTGVSSPRZCGTIT-UHFFFAOYSA-N
MW358.42 g/mol
LogP0.94
Rot. Bonds5

About 4-[[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide

4-[[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide (PubChem CID 8933333) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide
PubChem CID8933333
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name4-[[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide
SMILESCc1ccc2nc(CNCc3ccc(S(N)(=O)=O)cc3)cc(=O)n2c1
InChIInChI=1S/C17H18N4O3S/c1-12-2-7-16-20-14(8-17(22)21(16)11-12)10-19-9-13-3-5-15(6-4-13)25(18,23)24/h2-8,11,19H,9-10H2,1H3,(H2,18,23,24)
InChIKeyPTGVSSPRZCGTIT-UHFFFAOYSA-N
XLogP0.94
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide (CID 8933333) is 4-[[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide is Cc1ccc2nc(CNCc3ccc(S(N)(=O)=O)cc3)cc(=O)n2c1.
What is the InChIKey of 4-[[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide?
The InChIKey is PTGVSSPRZCGTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-12-2-7-16-20-14(8-17(22)21(16)11-12)10-19-9-13-3-5-15(6-4-13)25(18,23)24/h2-8,11,19H,9-10H2,1H3,(H2,18,23,24).
What are the key properties of 4-[[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide?
4-[[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide has a molecular weight of 358.42 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 8933333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).