4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

C13H12N6 — CID 5328345

IUPAC4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc3cnc(N)nc23)c1
InChIInChI=1S/C13H12N6/c1-8-3-2-4-9(5-8)18-12-11-10(16-7-17-12)6-15-13(14)19-11/h2-7H,1H3,(H2,14,15,19)(H,16,17,18)
InChIKeyOLZKKHBEDMOWRD-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.05
Rot. Bonds2

About 4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 5328345) has the molecular formula C13H12N6 and a molecular weight of 252.28 g/mol. Its IUPAC name is 4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID5328345
Molecular FormulaC13H12N6
Molecular Weight252.28 g/mol
Exact Mass252.11
IUPAC Name4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc3cnc(N)nc23)c1
InChIInChI=1S/C13H12N6/c1-8-3-2-4-9(5-8)18-12-11-10(16-7-17-12)6-15-13(14)19-11/h2-7H,1H3,(H2,14,15,19)(H,16,17,18)
InChIKeyOLZKKHBEDMOWRD-UHFFFAOYSA-N
XLogP2.05
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 5328345) is 4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is Cc1cccc(Nc2ncnc3cnc(N)nc23)c1.
What is the InChIKey of 4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is OLZKKHBEDMOWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6/c1-8-3-2-4-9(5-8)18-12-11-10(16-7-17-12)6-15-13(14)19-11/h2-7H,1H3,(H2,14,15,19)(H,16,17,18).
What are the key properties of 4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 252.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 5328345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).