4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine

C14H12BrN5 — CID 5328082

IUPAC4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESNc1cc2ncnc(NCc3cccc(Br)c3)c2cn1
InChIInChI=1S/C14H12BrN5/c15-10-3-1-2-9(4-10)6-18-14-11-7-17-13(16)5-12(11)19-8-20-14/h1-5,7-8H,6H2,(H2,16,17)(H,18,19,20)
InChIKeyDSHKTWXJICRQFJ-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.98
Rot. Bonds3

About 4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine

4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine (PubChem CID 5328082) has the molecular formula C14H12BrN5 and a molecular weight of 330.19 g/mol. Its IUPAC name is 4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
PubChem CID5328082
Molecular FormulaC14H12BrN5
Molecular Weight330.19 g/mol
Exact Mass329.03
IUPAC Name4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESNc1cc2ncnc(NCc3cccc(Br)c3)c2cn1
InChIInChI=1S/C14H12BrN5/c15-10-3-1-2-9(4-10)6-18-14-11-7-17-13(16)5-12(11)19-8-20-14/h1-5,7-8H,6H2,(H2,16,17)(H,18,19,20)
InChIKeyDSHKTWXJICRQFJ-UHFFFAOYSA-N
XLogP2.98
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine (CID 5328082) is 4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine is Nc1cc2ncnc(NCc3cccc(Br)c3)c2cn1.
What is the InChIKey of 4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The InChIKey is DSHKTWXJICRQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5/c15-10-3-1-2-9(4-10)6-18-14-11-7-17-13(16)5-12(11)19-8-20-14/h1-5,7-8H,6H2,(H2,16,17)(H,18,19,20).
What are the key properties of 4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine has a molecular weight of 330.19 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 5328082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).