2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one

C25H27N7O — CID 11316654

IUPAC2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one
SMILESCC(Cc1cccc(CN)c1)NN(c1ccncn1)c1nc(-c2ccccc2)cc(=O)n1C
InChIInChI=1S/C25H27N7O/c1-18(13-19-7-6-8-20(14-19)16-26)30-32(23-11-12-27-17-28-23)25-29-22(15-24(33)31(25)2)21-9-4-3-5-10-21/h3-12,14-15,17-18,30H,13,16,26H2,1-2H3
InChIKeyBWGRMQHUQJHZBB-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.97
Rot. Bonds8

About 2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one

2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one (PubChem CID 11316654) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one
PubChem CID11316654
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one
SMILESCC(Cc1cccc(CN)c1)NN(c1ccncn1)c1nc(-c2ccccc2)cc(=O)n1C
InChIInChI=1S/C25H27N7O/c1-18(13-19-7-6-8-20(14-19)16-26)30-32(23-11-12-27-17-28-23)25-29-22(15-24(33)31(25)2)21-9-4-3-5-10-21/h3-12,14-15,17-18,30H,13,16,26H2,1-2H3
InChIKeyBWGRMQHUQJHZBB-UHFFFAOYSA-N
XLogP2.97
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one?
The IUPAC name of 2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one (CID 11316654) is 2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one.
What is the SMILES notation for 2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one?
The canonical SMILES for 2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one is CC(Cc1cccc(CN)c1)NN(c1ccncn1)c1nc(-c2ccccc2)cc(=O)n1C.
What is the InChIKey of 2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one?
The InChIKey is BWGRMQHUQJHZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-18(13-19-7-6-8-20(14-19)16-26)30-32(23-11-12-27-17-28-23)25-29-22(15-24(33)31(25)2)21-9-4-3-5-10-21/h3-12,14-15,17-18,30H,13,16,26H2,1-2H3.
What are the key properties of 2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one?
2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one has a molecular weight of 441.54 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(aminomethyl)phenyl]propan-2-ylamino]-pyrimidin-4-ylamino]-3-methyl-6-phenylpyrimidin-4-one is sourced from PubChem (CID 11316654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).