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

C13H20N4O2 — CID 136865956

IUPAC1-methyl-4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,4-diazepan-2-one
SMILESCC(C)c1nc(N2CCCN(C)C(=O)C2)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O2/c1-9(2)13-14-10(7-11(18)15-13)17-6-4-5-16(3)12(19)8-17/h7,9H,4-6,8H2,1-3H3,(H,14,15,18)
InChIKeyYZVWHKSXOMVPQU-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.56
Rot. Bonds2

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

1-methyl-4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,4-diazepan-2-one (PubChem CID 136865956) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-methyl-4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-methyl-4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,4-diazepan-2-one
PubChem CID136865956
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-methyl-4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,4-diazepan-2-one
SMILESCC(C)c1nc(N2CCCN(C)C(=O)C2)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O2/c1-9(2)13-14-10(7-11(18)15-13)17-6-4-5-16(3)12(19)8-17/h7,9H,4-6,8H2,1-3H3,(H,14,15,18)
InChIKeyYZVWHKSXOMVPQU-UHFFFAOYSA-N
XLogP0.56
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136989987
4-(3-methylpiperidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137013272
4-(4-acetylpiperazin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137008940
2-propan-2-yl-4-(2,2,6,6-tetramethylmorpholin-4-yl)-1H-pyrimidin-6-one
CID 136822018
4-(4-tert-butylpiperazin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137009379
1-methyl-4-[(1R)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-1,4-diazepan-2-one
CID 136674869
4-(3,5-dimethylpiperazin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136973398
4-(2,6-diaminopyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102887852
4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136979715
4-[3-(methoxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136822001
2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137009792
4-[4-(azetidin-3-yl)piperazin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136978566

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,4-diazepan-2-one?
The IUPAC name of 1-methyl-4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,4-diazepan-2-one (CID 136865956) is 1-methyl-4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-methyl-4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,4-diazepan-2-one?
The canonical SMILES for 1-methyl-4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,4-diazepan-2-one is CC(C)c1nc(N2CCCN(C)C(=O)C2)cc(=O)[nH]1.
What is the InChIKey of 1-methyl-4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,4-diazepan-2-one?
The InChIKey is YZVWHKSXOMVPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-9(2)13-14-10(7-11(18)15-13)17-6-4-5-16(3)12(19)8-17/h7,9H,4-6,8H2,1-3H3,(H,14,15,18).
What are the key properties of 1-methyl-4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,4-diazepan-2-one?
1-methyl-4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,4-diazepan-2-one has a molecular weight of 264.33 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 136865956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).