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

C13H18N4O2 — CID 136865953

IUPAC4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2cc(=O)[nH]c(C3CC3)n2)CC1=O
InChIInChI=1S/C13H18N4O2/c1-16-5-2-6-17(8-12(16)19)10-7-11(18)15-13(14-10)9-3-4-9/h7,9H,2-6,8H2,1H3,(H,14,15,18)
InChIKeyRWWXIYPGJBQXDU-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.32
Rot. Bonds2

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

4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one (PubChem CID 136865953) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
PubChem CID136865953
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2cc(=O)[nH]c(C3CC3)n2)CC1=O
InChIInChI=1S/C13H18N4O2/c1-16-5-2-6-17(8-12(16)19)10-7-11(18)15-13(14-10)9-3-4-9/h7,9H,2-6,8H2,1H3,(H,14,15,18)
InChIKeyRWWXIYPGJBQXDU-UHFFFAOYSA-N
XLogP0.32
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one (CID 136865953) is 4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2cc(=O)[nH]c(C3CC3)n2)CC1=O.
What is the InChIKey of 4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is RWWXIYPGJBQXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-16-5-2-6-17(8-12(16)19)10-7-11(18)15-13(14-10)9-3-4-9/h7,9H,2-6,8H2,1H3,(H,14,15,18).
What are the key properties of 4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 262.31 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 136865953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).