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

C21H28N4O3 — CID 4791008

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butylcyclopentanecarboxamide
SMILESCCCCN(C(=O)C1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O3/c1-2-3-13-24(20(27)16-11-7-8-12-16)17-18(22)25(21(28)23-19(17)26)14-15-9-5-4-6-10-15/h4-6,9-10,16H,2-3,7-8,11-14,22H2,1H3,(H,23,26,28)
InChIKeyWKOCWFHGEDNYHP-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.49
Rot. Bonds7

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butylcyclopentanecarboxamide (PubChem CID 4791008) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butylcyclopentanecarboxamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butylcyclopentanecarboxamide
PubChem CID4791008
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butylcyclopentanecarboxamide
SMILESCCCCN(C(=O)C1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O3/c1-2-3-13-24(20(27)16-11-7-8-12-16)17-18(22)25(21(28)23-19(17)26)14-15-9-5-4-6-10-15/h4-6,9-10,16H,2-3,7-8,11-14,22H2,1H3,(H,23,26,28)
InChIKeyWKOCWFHGEDNYHP-UHFFFAOYSA-N
XLogP2.49
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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6-Amino-5-benzylamino-1-butyl-1H-pyrimidine-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butylcyclopentanecarboxamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butylcyclopentanecarboxamide (CID 4791008) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butylcyclopentanecarboxamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butylcyclopentanecarboxamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butylcyclopentanecarboxamide is CCCCN(C(=O)C1CCCC1)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-butylcyclopentanecarboxamide?
The InChIKey is WKOCWFHGEDNYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-2-3-13-24(20(27)16-11-7-8-12-16)17-18(22)25(21(28)23-19(17)26)14-15-9-5-4-6-10-15/h4-6,9-10,16H,2-3,7-8,11-14,22H2,1H3,(H,23,26,28).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butylcyclopentanecarboxamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butylcyclopentanecarboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butylcyclopentanecarboxamide is sourced from PubChem (CID 4791008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).