4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine

C21H18BrN5O — CID 5328263

IUPAC4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc3c(Nc4cccc(Br)c4)ncnc3cn2)cc1
InChIInChI=1S/C21H18BrN5O/c1-28-17-7-5-14(6-8-17)11-23-20-10-18-19(12-24-20)25-13-26-21(18)27-16-4-2-3-15(22)9-16/h2-10,12-13H,11H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyCXLKPXBPOPTFNY-UHFFFAOYSA-N
MW436.31 g/mol
LogP5.15
Rot. Bonds6

About 4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine

4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine (PubChem CID 5328263) has the molecular formula C21H18BrN5O and a molecular weight of 436.31 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine
PubChem CID5328263
Molecular FormulaC21H18BrN5O
Molecular Weight436.31 g/mol
Exact Mass435.07
IUPAC Name4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc3c(Nc4cccc(Br)c4)ncnc3cn2)cc1
InChIInChI=1S/C21H18BrN5O/c1-28-17-7-5-14(6-8-17)11-23-20-10-18-19(12-24-20)25-13-26-21(18)27-16-4-2-3-15(22)9-16/h2-10,12-13H,11H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyCXLKPXBPOPTFNY-UHFFFAOYSA-N
XLogP5.15
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine (CID 5328263) is 4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine is COc1ccc(CNc2cc3c(Nc4cccc(Br)c4)ncnc3cn2)cc1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is CXLKPXBPOPTFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O/c1-28-17-7-5-14(6-8-17)11-23-20-10-18-19(12-24-20)25-13-26-21(18)27-16-4-2-3-15(22)9-16/h2-10,12-13H,11H2,1H3,(H,23,24)(H,25,26,27).
What are the key properties of 4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 436.31 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 5328263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).