6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

C18H18N8 — CID 5328349

IUPAC6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc3cnc(NCCc4cnc[nH]4)nc23)c1
InChIInChI=1S/C18H18N8/c1-12-3-2-4-13(7-12)25-17-16-15(23-11-24-17)9-21-18(26-16)20-6-5-14-8-19-10-22-14/h2-4,7-11H,5-6H2,1H3,(H,19,22)(H,20,21,26)(H,23,24,25)
InChIKeyPPZFAINTCTWXKE-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.85
Rot. Bonds6

About 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 5328349) has the molecular formula C18H18N8 and a molecular weight of 346.40 g/mol. Its IUPAC name is 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID5328349
Molecular FormulaC18H18N8
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc3cnc(NCCc4cnc[nH]4)nc23)c1
InChIInChI=1S/C18H18N8/c1-12-3-2-4-13(7-12)25-17-16-15(23-11-24-17)9-21-18(26-16)20-6-5-14-8-19-10-22-14/h2-4,7-11H,5-6H2,1H3,(H,19,22)(H,20,21,26)(H,23,24,25)
InChIKeyPPZFAINTCTWXKE-UHFFFAOYSA-N
XLogP2.85
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 5328349) is 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is Cc1cccc(Nc2ncnc3cnc(NCCc4cnc[nH]4)nc23)c1.
What is the InChIKey of 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is PPZFAINTCTWXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8/c1-12-3-2-4-13(7-12)25-17-16-15(23-11-24-17)9-21-18(26-16)20-6-5-14-8-19-10-22-14/h2-4,7-11H,5-6H2,1H3,(H,19,22)(H,20,21,26)(H,23,24,25).
What are the key properties of 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 346.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 5328349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).