N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide

C28H31N5O4S — CID 2483322

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
SMILESCCCCN(C(=O)CSc1cc(C)c2ccc(OC)cc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C28H31N5O4S/c1-4-5-13-32(25-26(29)33(28(36)31-27(25)35)16-19-9-7-6-8-10-19)24(34)17-38-23-14-18(2)21-12-11-20(37-3)15-22(21)30-23/h6-12,14-15H,4-5,13,16-17,29H2,1-3H3,(H,31,35,36)
InChIKeyLRQQWHHJRMQEOO-UHFFFAOYSA-N
MW533.65 g/mol
LogP3.96
Rot. Bonds10

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide (PubChem CID 2483322) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
PubChem CID2483322
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
SMILESCCCCN(C(=O)CSc1cc(C)c2ccc(OC)cc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C28H31N5O4S/c1-4-5-13-32(25-26(29)33(28(36)31-27(25)35)16-19-9-7-6-8-10-19)24(34)17-38-23-14-18(2)21-12-11-20(37-3)15-22(21)30-23/h6-12,14-15H,4-5,13,16-17,29H2,1-3H3,(H,31,35,36)
InChIKeyLRQQWHHJRMQEOO-UHFFFAOYSA-N
XLogP3.96
TPSA123.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide (CID 2483322) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide is CCCCN(C(=O)CSc1cc(C)c2ccc(OC)cc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide?
The InChIKey is LRQQWHHJRMQEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-4-5-13-32(25-26(29)33(28(36)31-27(25)35)16-19-9-7-6-8-10-19)24(34)17-38-23-14-18(2)21-12-11-20(37-3)15-22(21)30-23/h6-12,14-15H,4-5,13,16-17,29H2,1-3H3,(H,31,35,36).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide has a molecular weight of 533.65 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2483322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).