4-N-(3-bromophenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine

C19H15BrN6 — CID 5328365

IUPAC4-N-(3-bromophenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESBrc1cccc(Nc2ncnc3cnc(NCc4cccnc4)cc23)c1
InChIInChI=1S/C19H15BrN6/c20-14-4-1-5-15(7-14)26-19-16-8-18(23-11-17(16)24-12-25-19)22-10-13-3-2-6-21-9-13/h1-9,11-12H,10H2,(H,22,23)(H,24,25,26)
InChIKeyYXYVEDNSDFQKHH-UHFFFAOYSA-N
MW407.28 g/mol
LogP4.54
Rot. Bonds5

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

4-N-(3-bromophenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine (PubChem CID 5328365) has the molecular formula C19H15BrN6 and a molecular weight of 407.28 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine
PubChem CID5328365
Molecular FormulaC19H15BrN6
Molecular Weight407.28 g/mol
Exact Mass406.05
IUPAC Name4-N-(3-bromophenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESBrc1cccc(Nc2ncnc3cnc(NCc4cccnc4)cc23)c1
InChIInChI=1S/C19H15BrN6/c20-14-4-1-5-15(7-14)26-19-16-8-18(23-11-17(16)24-12-25-19)22-10-13-3-2-6-21-9-13/h1-9,11-12H,10H2,(H,22,23)(H,24,25,26)
InChIKeyYXYVEDNSDFQKHH-UHFFFAOYSA-N
XLogP4.54
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.54
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-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine (CID 5328365) is 4-N-(3-bromophenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine is Brc1cccc(Nc2ncnc3cnc(NCc4cccnc4)cc23)c1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is YXYVEDNSDFQKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN6/c20-14-4-1-5-15(7-14)26-19-16-8-18(23-11-17(16)24-12-25-19)22-10-13-3-2-6-21-9-13/h1-9,11-12H,10H2,(H,22,23)(H,24,25,26).
What are the key properties of 4-N-(3-bromophenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 407.28 g/mol, XLogP of 4.54, 5 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-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 5328365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).