3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C15H18N6O — CID 156806497

IUPAC3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCNc1ncc2c(n1)N(C)C(=O)N(c1cc(N)ccc1C)C2
InChIInChI=1S/C15H18N6O/c1-9-4-5-11(16)6-12(9)21-8-10-7-18-14(17-2)19-13(10)20(3)15(21)22/h4-7H,8,16H2,1-3H3,(H,17,18,19)
InChIKeyYOOPKVMAVVYAOZ-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.99
Rot. Bonds2

About 3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 156806497) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID156806497
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCNc1ncc2c(n1)N(C)C(=O)N(c1cc(N)ccc1C)C2
InChIInChI=1S/C15H18N6O/c1-9-4-5-11(16)6-12(9)21-8-10-7-18-14(17-2)19-13(10)20(3)15(21)22/h4-7H,8,16H2,1-3H3,(H,17,18,19)
InChIKeyYOOPKVMAVVYAOZ-UHFFFAOYSA-N
XLogP1.99
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 156806497) is 3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is CNc1ncc2c(n1)N(C)C(=O)N(c1cc(N)ccc1C)C2.
What is the InChIKey of 3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is YOOPKVMAVVYAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O/c1-9-4-5-11(16)6-12(9)21-8-10-7-18-14(17-2)19-13(10)20(3)15(21)22/h4-7H,8,16H2,1-3H3,(H,17,18,19).
What are the key properties of 3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 298.35 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 156806497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).