6-(azepan-1-yl)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione

C16H18ClN3O2 — CID 4622523

IUPAC6-(azepan-1-yl)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(N2CCCCCC2)[nH]c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O2/c17-12-5-7-13(8-6-12)20-15(21)11-14(18-16(20)22)19-9-3-1-2-4-10-19/h5-8,11H,1-4,9-10H2,(H,18,22)
InChIKeyZRUFOPMDXTUDQG-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.56
Rot. Bonds2

About 6-(azepan-1-yl)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione

6-(azepan-1-yl)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione (PubChem CID 4622523) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 6-(azepan-1-yl)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(azepan-1-yl)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione
PubChem CID4622523
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name6-(azepan-1-yl)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(N2CCCCCC2)[nH]c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O2/c17-12-5-7-13(8-6-12)20-15(21)11-14(18-16(20)22)19-9-3-1-2-4-10-19/h5-8,11H,1-4,9-10H2,(H,18,22)
InChIKeyZRUFOPMDXTUDQG-UHFFFAOYSA-N
XLogP2.56
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(azepan-1-yl)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione (CID 4622523) is 6-(azepan-1-yl)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(azepan-1-yl)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(azepan-1-yl)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione is O=c1cc(N2CCCCCC2)[nH]c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 6-(azepan-1-yl)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione?
The InChIKey is ZRUFOPMDXTUDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c17-12-5-7-13(8-6-12)20-15(21)11-14(18-16(20)22)19-9-3-1-2-4-10-19/h5-8,11H,1-4,9-10H2,(H,18,22).
What are the key properties of 6-(azepan-1-yl)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione?
6-(azepan-1-yl)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione has a molecular weight of 319.79 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 4622523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).