6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one

C14H22N4O — CID 115529149

IUPAC6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one
SMILESCc1nccc(C2C(N)CCCC(=O)N2C(C)C)n1
InChIInChI=1S/C14H22N4O/c1-9(2)18-13(19)6-4-5-11(15)14(18)12-7-8-16-10(3)17-12/h7-9,11,14H,4-6,15H2,1-3H3
InChIKeyYLMMAHKGVADFHP-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.57
Rot. Bonds2

About 6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one

6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one (PubChem CID 115529149) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one
PubChem CID115529149
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one
SMILESCc1nccc(C2C(N)CCCC(=O)N2C(C)C)n1
InChIInChI=1S/C14H22N4O/c1-9(2)18-13(19)6-4-5-11(15)14(18)12-7-8-16-10(3)17-12/h7-9,11,14H,4-6,15H2,1-3H3
InChIKeyYLMMAHKGVADFHP-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one?
The IUPAC name of 6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one (CID 115529149) is 6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one.
What is the SMILES notation for 6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one?
The canonical SMILES for 6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one is Cc1nccc(C2C(N)CCCC(=O)N2C(C)C)n1.
What is the InChIKey of 6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one?
The InChIKey is YLMMAHKGVADFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-9(2)18-13(19)6-4-5-11(15)14(18)12-7-8-16-10(3)17-12/h7-9,11,14H,4-6,15H2,1-3H3.
What are the key properties of 6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one?
6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one has a molecular weight of 262.36 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one is sourced from PubChem (CID 115529149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).