1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one

C12H16N4O2 — CID 137009553

IUPAC1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2cc(=O)[nH]c(C3CC3)n2)CCN1
InChIInChI=1S/C12H16N4O2/c17-10-3-5-16(6-4-13-10)9-7-11(18)15-12(14-9)8-1-2-8/h7-8H,1-6H2,(H,13,17)(H,14,15,18)
InChIKeyJQAWZJHAXLXYNY-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.03
Rot. Bonds2

About 1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one

1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one (PubChem CID 137009553) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one
PubChem CID137009553
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2cc(=O)[nH]c(C3CC3)n2)CCN1
InChIInChI=1S/C12H16N4O2/c17-10-3-5-16(6-4-13-10)9-7-11(18)15-12(14-9)8-1-2-8/h7-8H,1-6H2,(H,13,17)(H,14,15,18)
InChIKeyJQAWZJHAXLXYNY-UHFFFAOYSA-N
XLogP-0.03
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-4-(3-oxopiperazin-1-yl)-1H-pyrimidin-6-one
CID 137008995
1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-5-one
CID 80957470
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxamide
CID 137008934
2-cyclopropyl-4-(4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136989892
2-cyclopropyl-4-(2,6-dimethylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 137009710
2-cyclopropyl-4-(4-ethylazepan-1-yl)-1H-pyrimidin-6-one
CID 137009763
2-cyclopropyl-4-pyrazol-1-yl-1H-pyrimidin-6-one
CID 137013285
2-cyclopropyl-4-(4-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136961769
methyl 1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 137007527
2-cyclopropyl-4-[4-[(cyclopropylamino)methyl]piperidin-1-yl]-1H-pyrimidin-6-one
CID 137007807
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
CID 137009141
2-cyclopropyl-4-(3-ethylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 137009930

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one (CID 137009553) is 1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one is O=C1CCN(c2cc(=O)[nH]c(C3CC3)n2)CCN1.
What is the InChIKey of 1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one?
The InChIKey is JQAWZJHAXLXYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c17-10-3-5-16(6-4-13-10)9-7-11(18)15-12(14-9)8-1-2-8/h7-8H,1-6H2,(H,13,17)(H,14,15,18).
What are the key properties of 1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one?
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one has a molecular weight of 248.29 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 137009553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).