7-(3,4-diaminophenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

C17H20N6O — CID 50924430

IUPAC7-(3,4-diaminophenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(N)c(N)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C17H20N6O/c1-9(2)21-16-15-14(20-8-23(3)17(15)24)7-13(22-16)10-4-5-11(18)12(19)6-10/h4-9H,18-19H2,1-3H3,(H,21,22)
InChIKeyPMTQTESUVISLKW-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.98
Rot. Bonds3

About 7-(3,4-diaminophenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

7-(3,4-diaminophenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50924430) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 7-(3,4-diaminophenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3,4-diaminophenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID50924430
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name7-(3,4-diaminophenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(N)c(N)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C17H20N6O/c1-9(2)21-16-15-14(20-8-23(3)17(15)24)7-13(22-16)10-4-5-11(18)12(19)6-10/h4-9H,18-19H2,1-3H3,(H,21,22)
InChIKeyPMTQTESUVISLKW-UHFFFAOYSA-N
XLogP1.98
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-diaminophenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-(3,4-diaminophenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 50924430) is 7-(3,4-diaminophenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3,4-diaminophenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(3,4-diaminophenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc(N)c(N)c2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 7-(3,4-diaminophenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PMTQTESUVISLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-9(2)21-16-15-14(20-8-23(3)17(15)24)7-13(22-16)10-4-5-11(18)12(19)6-10/h4-9H,18-19H2,1-3H3,(H,21,22).
What are the key properties of 7-(3,4-diaminophenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
7-(3,4-diaminophenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 324.39 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-diaminophenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50924430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).