1-[4-amino-2-(benzimidazol-1-yl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one

C16H17N5O — CID 70138711

IUPAC1-[4-amino-2-(benzimidazol-1-yl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cnc(-n2cnc3ccccc32)nc1N
InChIInChI=1S/C16H17N5O/c1-16(2,3)13(22)10-8-18-15(20-14(10)17)21-9-19-11-6-4-5-7-12(11)21/h4-9H,1-3H3,(H2,17,18,20)
InChIKeySHZMZAPGFVEZAI-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.63
Rot. Bonds2

About 1-[4-amino-2-(benzimidazol-1-yl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one

1-[4-amino-2-(benzimidazol-1-yl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 70138711) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-[4-amino-2-(benzimidazol-1-yl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-amino-2-(benzimidazol-1-yl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one
PubChem CID70138711
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name1-[4-amino-2-(benzimidazol-1-yl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cnc(-n2cnc3ccccc32)nc1N
InChIInChI=1S/C16H17N5O/c1-16(2,3)13(22)10-8-18-15(20-14(10)17)21-9-19-11-6-4-5-7-12(11)21/h4-9H,1-3H3,(H2,17,18,20)
InChIKeySHZMZAPGFVEZAI-UHFFFAOYSA-N
XLogP2.63
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(benzimidazol-1-yl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-amino-2-(benzimidazol-1-yl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one (CID 70138711) is 1-[4-amino-2-(benzimidazol-1-yl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-amino-2-(benzimidazol-1-yl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-amino-2-(benzimidazol-1-yl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cnc(-n2cnc3ccccc32)nc1N.
What is the InChIKey of 1-[4-amino-2-(benzimidazol-1-yl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is SHZMZAPGFVEZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-16(2,3)13(22)10-8-18-15(20-14(10)17)21-9-19-11-6-4-5-7-12(11)21/h4-9H,1-3H3,(H2,17,18,20).
What are the key properties of 1-[4-amino-2-(benzimidazol-1-yl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one?
1-[4-amino-2-(benzimidazol-1-yl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 295.35 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(benzimidazol-1-yl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 70138711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).