1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one

C26H38N4O2 — CID 133066256

IUPAC1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCCC(=O)N2CCCCCCN(Cc3ccccc3)CCC2)c(=O)n1
InChIInChI=1S/C26H38N4O2/c1-22-20-23(2)30(26(32)27-22)19-10-14-25(31)29-17-9-4-3-8-15-28(16-11-18-29)21-24-12-6-5-7-13-24/h5-7,12-13,20H,3-4,8-11,14-19,21H2,1-2H3
InChIKeyKQFMJMHFMAHTJO-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.94
Rot. Bonds6

About 1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one

1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 133066256) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one
PubChem CID133066256
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCCC(=O)N2CCCCCCN(Cc3ccccc3)CCC2)c(=O)n1
InChIInChI=1S/C26H38N4O2/c1-22-20-23(2)30(26(32)27-22)19-10-14-25(31)29-17-9-4-3-8-15-28(16-11-18-29)21-24-12-6-5-7-13-24/h5-7,12-13,20H,3-4,8-11,14-19,21H2,1-2H3
InChIKeyKQFMJMHFMAHTJO-UHFFFAOYSA-N
XLogP3.94
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

4,6-dimethyl-1-[2-oxo-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethyl]pyrimidin-2-one
CID 70711285
1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 133067978
1-[4-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-oxobutyl]-4,6-dimethylpyrimidin-2-one
CID 110239747
1-[3-[2-(4-benzyl-6-methyl-2-pyridinyl)morpholin-4-yl]-3-oxopropyl]-4,6-dimethylpyrimidin-2-one
CID 127251522
4-[(3R)-1-[4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoyl]piperidin-3-yl]-3-methyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 92602732
N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide
CID 46429504
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
CID 125173828
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
CID 125173839
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
CID 118794907
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one (CID 133066256) is 1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CCCC(=O)N2CCCCCCN(Cc3ccccc3)CCC2)c(=O)n1.
What is the InChIKey of 1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is KQFMJMHFMAHTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-22-20-23(2)30(26(32)27-22)19-10-14-25(31)29-17-9-4-3-8-15-28(16-11-18-29)21-24-12-6-5-7-13-24/h5-7,12-13,20H,3-4,8-11,14-19,21H2,1-2H3.
What are the key properties of 1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one?
1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 438.62 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 133066256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).