6-[(3-bromophenyl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

C21H21BrN4O — CID 20960358

About 6-[(3-bromophenyl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

6-[(3-bromophenyl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 20960358) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is 6-[(3-bromophenyl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 6-[(3-bromophenyl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
• PubChem CID: 20960358
• Molecular Formula: C21H21BrN4O
• Molecular Weight: 425.33 g/mol
• Exact Mass: 424.09
• IUPAC Name: 6-[(3-bromophenyl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
• SMILES: COc1ccc(Nc2ncc3c(n2)CCN(Cc2cccc(Br)c2)C3)cc1
• InChI: InChI=1S/C21H21BrN4O/c1-27-19-7-5-18(6-8-19)24-21-23-12-16-14-26(10-9-20(16)25-21)13-15-3-2-4-17(22)11-15/h2-8,11-12H,9-10,13-14H2,1H3,(H,23,24,25)
• InChIKey: ZROZWYSRQMJTCY-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.33
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromophenyl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?

The IUPAC name of 6-[(3-bromophenyl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 20960358) is 6-[(3-bromophenyl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

What is the SMILES notation for 6-[(3-bromophenyl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?

The canonical SMILES for 6-[(3-bromophenyl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is COc1ccc(Nc2ncc3c(n2)CCN(Cc2cccc(Br)c2)C3)cc1.

What is the InChIKey of 6-[(3-bromophenyl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?

The InChIKey is ZROZWYSRQMJTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O/c1-27-19-7-5-18(6-8-19)24-21-23-12-16-14-26(10-9-20(16)25-21)13-15-3-2-4-17(22)11-15/h2-8,11-12H,9-10,13-14H2,1H3,(H,23,24,25).

What are the key properties of 6-[(3-bromophenyl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?

6-[(3-bromophenyl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 425.33 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-bromophenyl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 20960358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).