N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide

C21H29N5O3 — CID 2096792

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN1CCCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O3/c1-2-25(17(27)15-24-12-8-3-4-9-13-24)18-19(22)26(21(29)23-20(18)28)14-16-10-6-5-7-11-16/h5-7,10-11H,2-4,8-9,12-15,22H2,1H3,(H,23,28,29)
InChIKeyFBNUBGJJTIOTRP-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.40
Rot. Bonds6

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide (PubChem CID 2096792) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide
PubChem CID2096792
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN1CCCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O3/c1-2-25(17(27)15-24-12-8-3-4-9-13-24)18-19(22)26(21(29)23-20(18)28)14-16-10-6-5-7-11-16/h5-7,10-11H,2-4,8-9,12-15,22H2,1H3,(H,23,28,29)
InChIKeyFBNUBGJJTIOTRP-UHFFFAOYSA-N
XLogP1.40
TPSA104.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide (CID 2096792) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide is CCN(C(=O)CN1CCCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide?
The InChIKey is FBNUBGJJTIOTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-2-25(17(27)15-24-12-8-3-4-9-13-24)18-19(22)26(21(29)23-20(18)28)14-16-10-6-5-7-11-16/h5-7,10-11H,2-4,8-9,12-15,22H2,1H3,(H,23,28,29).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide has a molecular weight of 399.50 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide is sourced from PubChem (CID 2096792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).