5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione

C18H28N4O3 — CID 70737842

IUPAC5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C18H28N4O3/c1-13-15(17(24)20-18(25)19-13)12-16(23)22-9-5-8-21(10-11-22)14-6-3-2-4-7-14/h14H,2-12H2,1H3,(H2,19,20,24,25)
InChIKeyYSHWTEDPZLAVJD-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.78
Rot. Bonds3

About 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione

5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 70737842) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID70737842
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C18H28N4O3/c1-13-15(17(24)20-18(25)19-13)12-16(23)22-9-5-8-21(10-11-22)14-6-3-2-4-7-14/h14H,2-12H2,1H3,(H2,19,20,24,25)
InChIKeyYSHWTEDPZLAVJD-UHFFFAOYSA-N
XLogP0.78
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione 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 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 70737842) is 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCCN(C2CCCCC2)CC1.
What is the InChIKey of 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is YSHWTEDPZLAVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13-15(17(24)20-18(25)19-13)12-16(23)22-9-5-8-21(10-11-22)14-6-3-2-4-7-14/h14H,2-12H2,1H3,(H2,19,20,24,25).
What are the key properties of 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione?
5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 348.45 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70737842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).