1-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5,5-dimethylazepan-2-one

C14H22N4O — CID 80654041

IUPAC1-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5,5-dimethylazepan-2-one
SMILESCc1cc(N)nc(CN2CCC(C)(C)CCC2=O)n1
InChIInChI=1S/C14H22N4O/c1-10-8-11(15)17-12(16-10)9-18-7-6-14(2,3)5-4-13(18)19/h8H,4-7,9H2,1-3H3,(H2,15,16,17)
InChIKeyMMKGVXZPKSINPA-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.91
Rot. Bonds2

About 1-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5,5-dimethylazepan-2-one

1-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5,5-dimethylazepan-2-one (PubChem CID 80654041) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5,5-dimethylazepan-2-one.

Molecular Properties

Compound Name1-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5,5-dimethylazepan-2-one
PubChem CID80654041
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5,5-dimethylazepan-2-one
SMILESCc1cc(N)nc(CN2CCC(C)(C)CCC2=O)n1
InChIInChI=1S/C14H22N4O/c1-10-8-11(15)17-12(16-10)9-18-7-6-14(2,3)5-4-13(18)19/h8H,4-7,9H2,1-3H3,(H2,15,16,17)
InChIKeyMMKGVXZPKSINPA-UHFFFAOYSA-N
XLogP1.91
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5,5-dimethylazepan-2-one?
The IUPAC name of 1-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5,5-dimethylazepan-2-one (CID 80654041) is 1-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5,5-dimethylazepan-2-one.
What is the SMILES notation for 1-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5,5-dimethylazepan-2-one?
The canonical SMILES for 1-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5,5-dimethylazepan-2-one is Cc1cc(N)nc(CN2CCC(C)(C)CCC2=O)n1.
What is the InChIKey of 1-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5,5-dimethylazepan-2-one?
The InChIKey is MMKGVXZPKSINPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-10-8-11(15)17-12(16-10)9-18-7-6-14(2,3)5-4-13(18)19/h8H,4-7,9H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5,5-dimethylazepan-2-one?
1-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5,5-dimethylazepan-2-one has a molecular weight of 262.36 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5,5-dimethylazepan-2-one is sourced from PubChem (CID 80654041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).