N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-4-methylbenzenesulfonamide

C28H32N4O3S — CID 11272084

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-4-methylbenzenesulfonamide
SMILESCCC(c1nc2ccccn2c(=O)c1Cc1ccccc1)N(CCCN)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32N4O3S/c1-3-25(32(19-9-17-29)36(34,35)23-15-13-21(2)14-16-23)27-24(20-22-10-5-4-6-11-22)28(33)31-18-8-7-12-26(31)30-27/h4-8,10-16,18,25H,3,9,17,19-20,29H2,1-2H3
InChIKeyRRXKHQQJJVDRMB-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.08
Rot. Bonds10

About N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-4-methylbenzenesulfonamide

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-4-methylbenzenesulfonamide (PubChem CID 11272084) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-4-methylbenzenesulfonamide
PubChem CID11272084
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-4-methylbenzenesulfonamide
SMILESCCC(c1nc2ccccn2c(=O)c1Cc1ccccc1)N(CCCN)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32N4O3S/c1-3-25(32(19-9-17-29)36(34,35)23-15-13-21(2)14-16-23)27-24(20-22-10-5-4-6-11-22)28(33)31-18-8-7-12-26(31)30-27/h4-8,10-16,18,25H,3,9,17,19-20,29H2,1-2H3
InChIKeyRRXKHQQJJVDRMB-UHFFFAOYSA-N
XLogP4.08
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-4-methylbenzenesulfonamide (CID 11272084) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-4-methylbenzenesulfonamide is CCC(c1nc2ccccn2c(=O)c1Cc1ccccc1)N(CCCN)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-4-methylbenzenesulfonamide?
The InChIKey is RRXKHQQJJVDRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-3-25(32(19-9-17-29)36(34,35)23-15-13-21(2)14-16-23)27-24(20-22-10-5-4-6-11-22)28(33)31-18-8-7-12-26(31)30-27/h4-8,10-16,18,25H,3,9,17,19-20,29H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-4-methylbenzenesulfonamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-4-methylbenzenesulfonamide has a molecular weight of 504.66 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11272084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).