N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-7-methyl-N-(3-methylbutyl)-4-oxo-1,8-naphthyridine-3-carboxamide

C28H32N6O4 — CID 2547456

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-7-methyl-N-(3-methylbutyl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCCn1cc(C(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)c2ccc(C)nc21
InChIInChI=1S/C28H32N6O4/c1-5-32-16-21(23(35)20-12-11-18(4)30-25(20)32)27(37)33(14-13-17(2)3)22-24(29)34(28(38)31-26(22)36)15-19-9-7-6-8-10-19/h6-12,16-17H,5,13-15,29H2,1-4H3,(H,31,36,38)
InChIKeyVYGQYWSKCWXHBU-UHFFFAOYSA-N
MW516.60 g/mol
LogP2.90
Rot. Bonds8

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-7-methyl-N-(3-methylbutyl)-4-oxo-1,8-naphthyridine-3-carboxamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-7-methyl-N-(3-methylbutyl)-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 2547456) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-7-methyl-N-(3-methylbutyl)-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-7-methyl-N-(3-methylbutyl)-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID2547456
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-7-methyl-N-(3-methylbutyl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCCn1cc(C(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)c2ccc(C)nc21
InChIInChI=1S/C28H32N6O4/c1-5-32-16-21(23(35)20-12-11-18(4)30-25(20)32)27(37)33(14-13-17(2)3)22-24(29)34(28(38)31-26(22)36)15-19-9-7-6-8-10-19/h6-12,16-17H,5,13-15,29H2,1-4H3,(H,31,36,38)
InChIKeyVYGQYWSKCWXHBU-UHFFFAOYSA-N
XLogP2.90
TPSA136.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 52.90
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)-1-ethyl-7-methyl-N-(3-methylbutyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-7-methyl-N-(3-methylbutyl)-4-oxo-1,8-naphthyridine-3-carboxamide (CID 2547456) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-7-methyl-N-(3-methylbutyl)-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-7-methyl-N-(3-methylbutyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-7-methyl-N-(3-methylbutyl)-4-oxo-1,8-naphthyridine-3-carboxamide is CCn1cc(C(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)c2ccc(C)nc21.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-7-methyl-N-(3-methylbutyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is VYGQYWSKCWXHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-5-32-16-21(23(35)20-12-11-18(4)30-25(20)32)27(37)33(14-13-17(2)3)22-24(29)34(28(38)31-26(22)36)15-19-9-7-6-8-10-19/h6-12,16-17H,5,13-15,29H2,1-4H3,(H,31,36,38).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-7-methyl-N-(3-methylbutyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-7-methyl-N-(3-methylbutyl)-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 2.90, 8 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)-1-ethyl-7-methyl-N-(3-methylbutyl)-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 2547456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).