1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane

C18H23ClN4 — CID 56767257

IUPAC1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane
SMILESCCCc1cc(N2CCCNCC2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H23ClN4/c1-2-5-16-13-17(23-10-4-8-20-9-11-23)22-18(21-16)14-6-3-7-15(19)12-14/h3,6-7,12-13,20H,2,4-5,8-11H2,1H3
InChIKeyJLIUQNFJBJHQJI-UHFFFAOYSA-N
MW330.86 g/mol
LogP3.55
Rot. Bonds4

About 1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane

1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane (PubChem CID 56767257) has the molecular formula C18H23ClN4 and a molecular weight of 330.86 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane
PubChem CID56767257
Molecular FormulaC18H23ClN4
Molecular Weight330.86 g/mol
Exact Mass330.16
IUPAC Name1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane
SMILESCCCc1cc(N2CCCNCC2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H23ClN4/c1-2-5-16-13-17(23-10-4-8-20-9-11-23)22-18(21-16)14-6-3-7-15(19)12-14/h3,6-7,12-13,20H,2,4-5,8-11H2,1H3
InChIKeyJLIUQNFJBJHQJI-UHFFFAOYSA-N
XLogP3.55
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane?
The IUPAC name of 1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane (CID 56767257) is 1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane?
The canonical SMILES for 1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane is CCCc1cc(N2CCCNCC2)nc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane?
The InChIKey is JLIUQNFJBJHQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4/c1-2-5-16-13-17(23-10-4-8-20-9-11-23)22-18(21-16)14-6-3-7-15(19)12-14/h3,6-7,12-13,20H,2,4-5,8-11H2,1H3.
What are the key properties of 1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane?
1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane has a molecular weight of 330.86 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane is sourced from PubChem (CID 56767257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).