1-[4-[benzyl(methyl)amino]-2-(4-bromophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one

C26H29BrN4O — CID 155541355

IUPAC1-[4-[benzyl(methyl)amino]-2-(4-bromophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIInChI=1S/C26H29BrN4O/c1-18(2)15-24(32)31-14-13-23-22(17-31)26(30(3)16-19-7-5-4-6-8-19)29-25(28-23)20-9-11-21(27)12-10-20/h4-12,18H,13-17H2,1-3H3
InChIKeyHVYWAAXJQNGKRV-UHFFFAOYSA-N
MW493.45 g/mol
LogP5.47
Rot. Bonds6

About 1-[4-[benzyl(methyl)amino]-2-(4-bromophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one

1-[4-[benzyl(methyl)amino]-2-(4-bromophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one (PubChem CID 155541355) has the molecular formula C26H29BrN4O and a molecular weight of 493.45 g/mol. Its IUPAC name is 1-[4-[benzyl(methyl)amino]-2-(4-bromophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[benzyl(methyl)amino]-2-(4-bromophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one
PubChem CID155541355
Molecular FormulaC26H29BrN4O
Molecular Weight493.45 g/mol
Exact Mass492.15
IUPAC Name1-[4-[benzyl(methyl)amino]-2-(4-bromophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIInChI=1S/C26H29BrN4O/c1-18(2)15-24(32)31-14-13-23-22(17-31)26(30(3)16-19-7-5-4-6-8-19)29-25(28-23)20-9-11-21(27)12-10-20/h4-12,18H,13-17H2,1-3H3
InChIKeyHVYWAAXJQNGKRV-UHFFFAOYSA-N
XLogP5.47
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl(methyl)amino]-2-(4-bromophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[benzyl(methyl)amino]-2-(4-bromophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one (CID 155541355) is 1-[4-[benzyl(methyl)amino]-2-(4-bromophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[benzyl(methyl)amino]-2-(4-bromophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[benzyl(methyl)amino]-2-(4-bromophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1.
What is the InChIKey of 1-[4-[benzyl(methyl)amino]-2-(4-bromophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one?
The InChIKey is HVYWAAXJQNGKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O/c1-18(2)15-24(32)31-14-13-23-22(17-31)26(30(3)16-19-7-5-4-6-8-19)29-25(28-23)20-9-11-21(27)12-10-20/h4-12,18H,13-17H2,1-3H3.
What are the key properties of 1-[4-[benzyl(methyl)amino]-2-(4-bromophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one?
1-[4-[benzyl(methyl)amino]-2-(4-bromophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one has a molecular weight of 493.45 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl(methyl)amino]-2-(4-bromophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one is sourced from PubChem (CID 155541355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).