1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one

C13H20N4O — CID 50965070

IUPAC1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one
SMILESCCCc1nc(C)cc(N2CCNC(=O)CC2)n1
InChIInChI=1S/C13H20N4O/c1-3-4-11-15-10(2)9-12(16-11)17-7-5-13(18)14-6-8-17/h9H,3-8H2,1-2H3,(H,14,18)
InChIKeyXFLVTIHWWKZMCT-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.06
Rot. Bonds3

About 1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one

1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one (PubChem CID 50965070) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one
PubChem CID50965070
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one
SMILESCCCc1nc(C)cc(N2CCNC(=O)CC2)n1
InChIInChI=1S/C13H20N4O/c1-3-4-11-15-10(2)9-12(16-11)17-7-5-13(18)14-6-8-17/h9H,3-8H2,1-2H3,(H,14,18)
InChIKeyXFLVTIHWWKZMCT-UHFFFAOYSA-N
XLogP1.06
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one (CID 50965070) is 1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one is CCCc1nc(C)cc(N2CCNC(=O)CC2)n1.
What is the InChIKey of 1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one?
The InChIKey is XFLVTIHWWKZMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-3-4-11-15-10(2)9-12(16-11)17-7-5-13(18)14-6-8-17/h9H,3-8H2,1-2H3,(H,14,18).
What are the key properties of 1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one?
1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one has a molecular weight of 248.33 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 50965070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).