1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one

C17H22N6O2 — CID 91782442

IUPAC1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(=O)N2CCC(c3ccnc(N)n3)CC2)c(=O)n1
InChIInChI=1S/C17H22N6O2/c1-11-9-12(2)23(17(25)20-11)10-15(24)22-7-4-13(5-8-22)14-3-6-19-16(18)21-14/h3,6,9,13H,4-5,7-8,10H2,1-2H3,(H2,18,19,21)
InChIKeyNVJMCRBRYSZWBV-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.64
Rot. Bonds3

About 1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one

1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 91782442) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
PubChem CID91782442
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(=O)N2CCC(c3ccnc(N)n3)CC2)c(=O)n1
InChIInChI=1S/C17H22N6O2/c1-11-9-12(2)23(17(25)20-11)10-15(24)22-7-4-13(5-8-22)14-3-6-19-16(18)21-14/h3,6,9,13H,4-5,7-8,10H2,1-2H3,(H2,18,19,21)
InChIKeyNVJMCRBRYSZWBV-UHFFFAOYSA-N
XLogP0.64
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one (CID 91782442) is 1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CC(=O)N2CCC(c3ccnc(N)n3)CC2)c(=O)n1.
What is the InChIKey of 1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is NVJMCRBRYSZWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-11-9-12(2)23(17(25)20-11)10-15(24)22-7-4-13(5-8-22)14-3-6-19-16(18)21-14/h3,6,9,13H,4-5,7-8,10H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 342.40 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 91782442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).