4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one

C12H19N5O — CID 39776034

IUPAC4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one
SMILESCc1cc(N2CCCNC(=O)C2)nc(N(C)C)n1
InChIInChI=1S/C12H19N5O/c1-9-7-10(15-12(14-9)16(2)3)17-6-4-5-13-11(18)8-17/h7H,4-6,8H2,1-3H3,(H,13,18)
InChIKeyHGYOJDIJPFVCFJ-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.18
Rot. Bonds2

About 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one

4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one (PubChem CID 39776034) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one
PubChem CID39776034
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one
SMILESCc1cc(N2CCCNC(=O)C2)nc(N(C)C)n1
InChIInChI=1S/C12H19N5O/c1-9-7-10(15-12(14-9)16(2)3)17-6-4-5-13-11(18)8-17/h7H,4-6,8H2,1-3H3,(H,13,18)
InChIKeyHGYOJDIJPFVCFJ-UHFFFAOYSA-N
XLogP0.18
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one (CID 39776034) is 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one is Cc1cc(N2CCCNC(=O)C2)nc(N(C)C)n1.
What is the InChIKey of 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one?
The InChIKey is HGYOJDIJPFVCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-9-7-10(15-12(14-9)16(2)3)17-6-4-5-13-11(18)8-17/h7H,4-6,8H2,1-3H3,(H,13,18).
What are the key properties of 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one?
4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one has a molecular weight of 249.32 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 39776034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).