1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one

C12H17ClN4O — CID 55231242

IUPAC1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one
SMILESCC(C)c1c(Cl)ncnc1N1CCNC(=O)CC1
InChIInChI=1S/C12H17ClN4O/c1-8(2)10-11(13)15-7-16-12(10)17-5-3-9(18)14-4-6-17/h7-8H,3-6H2,1-2H3,(H,14,18)
InChIKeyJDXHSLBUXODYES-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.58
Rot. Bonds2

About 1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one

1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one (PubChem CID 55231242) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one
PubChem CID55231242
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one
SMILESCC(C)c1c(Cl)ncnc1N1CCNC(=O)CC1
InChIInChI=1S/C12H17ClN4O/c1-8(2)10-11(13)15-7-16-12(10)17-5-3-9(18)14-4-6-17/h7-8H,3-6H2,1-2H3,(H,14,18)
InChIKeyJDXHSLBUXODYES-UHFFFAOYSA-N
XLogP1.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one (CID 55231242) is 1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one is CC(C)c1c(Cl)ncnc1N1CCNC(=O)CC1.
What is the InChIKey of 1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one?
The InChIKey is JDXHSLBUXODYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-8(2)10-11(13)15-7-16-12(10)17-5-3-9(18)14-4-6-17/h7-8H,3-6H2,1-2H3,(H,14,18).
What are the key properties of 1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one?
1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one has a molecular weight of 268.75 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 55231242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).