7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine

C20H26N6 — CID 5328327

IUPAC7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESCc1cccc(Nc2ncnc3cc(NCCCCN(C)C)ncc23)c1
InChIInChI=1S/C20H26N6/c1-15-7-6-8-16(11-15)25-20-17-13-22-19(12-18(17)23-14-24-20)21-9-4-5-10-26(2)3/h6-8,11-14H,4-5,9-10H2,1-3H3,(H,21,22)(H,23,24,25)
InChIKeyANAQVLGHFOBDLP-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.83
Rot. Bonds8

About 7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine

7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine (PubChem CID 5328327) has the molecular formula C20H26N6 and a molecular weight of 350.47 g/mol. Its IUPAC name is 7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
PubChem CID5328327
Molecular FormulaC20H26N6
Molecular Weight350.47 g/mol
Exact Mass350.22
IUPAC Name7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESCc1cccc(Nc2ncnc3cc(NCCCCN(C)C)ncc23)c1
InChIInChI=1S/C20H26N6/c1-15-7-6-8-16(11-15)25-20-17-13-22-19(12-18(17)23-14-24-20)21-9-4-5-10-26(2)3/h6-8,11-14H,4-5,9-10H2,1-3H3,(H,21,22)(H,23,24,25)
InChIKeyANAQVLGHFOBDLP-UHFFFAOYSA-N
XLogP3.83
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine (CID 5328327) is 7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine is Cc1cccc(Nc2ncnc3cc(NCCCCN(C)C)ncc23)c1.
What is the InChIKey of 7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
The InChIKey is ANAQVLGHFOBDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6/c1-15-7-6-8-16(11-15)25-20-17-13-22-19(12-18(17)23-14-24-20)21-9-4-5-10-26(2)3/h6-8,11-14H,4-5,9-10H2,1-3H3,(H,21,22)(H,23,24,25).
What are the key properties of 7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine has a molecular weight of 350.47 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[4-(dimethylamino)butyl]-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 5328327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).