1-[4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

C12H19N5O — CID 72933589

IUPAC1-[4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2nc(N)ncc2C)CC1
InChIInChI=1S/C12H19N5O/c1-9-8-14-12(13)15-11(9)17-5-3-4-16(6-7-17)10(2)18/h8H,3-7H2,1-2H3,(H2,13,14,15)
InChIKeyPALIFPCDCWFDKW-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.43
Rot. Bonds1

About 1-[4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

1-[4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 72933589) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 1-[4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID72933589
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name1-[4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2nc(N)ncc2C)CC1
InChIInChI=1S/C12H19N5O/c1-9-8-14-12(13)15-11(9)17-5-3-4-16(6-7-17)10(2)18/h8H,3-7H2,1-2H3,(H2,13,14,15)
InChIKeyPALIFPCDCWFDKW-UHFFFAOYSA-N
XLogP0.43
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine
CID 80818780
5-Methyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25130908
N-((4-Amino-2-methylpyrimidin-5-yl)methyl)acetamide
CID 586434
4-(5-Ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50984715
1,3-Dimethyl-4-[[2-(propylamino)pyrimidin-5-yl]methyl]piperazin-2-one
CID 56702941
5-{[(2-Azepan-1-ylethyl)(methyl)amino]methyl}pyrimidin-2-amine
CID 56717353
4-(4-Acetylpiperazin-1-yl)-5-ethylpyrimidin-2-amine
CID 72903655
2-[4-(5-Methylpyrimidin-2-yl)piperazin-1-yl]propanamide
CID 75433516
N,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide
CID 118740010
6-(Cyclopropylmethyl)-2-(dimethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 118741259
6-(Cyclopropylmethyl)-9-methyl-2-[methyl(propyl)amino]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 118741285
1-(5-Iodopyrimidin-2-yl)-1,4-diazepan-5-one
CID 104843537

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (CID 72933589) is 1-[4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2nc(N)ncc2C)CC1.
What is the InChIKey of 1-[4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is PALIFPCDCWFDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-9-8-14-12(13)15-11(9)17-5-3-4-16(6-7-17)10(2)18/h8H,3-7H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-[4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 249.32 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 72933589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).