6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H21BrN4O — CID 177383005

IUPAC6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCc2cccc(Br)c2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C21H21BrN4O/c22-17-8-4-7-16(11-17)12-23-21-24-19-9-10-26(14-18(19)20(27)25-21)13-15-5-2-1-3-6-15/h1-8,11H,9-10,12-14H2,(H2,23,24,25,27)
InChIKeyRAHXMGGCKULIIX-UHFFFAOYSA-N
MW425.33 g/mol
LogP3.70
Rot. Bonds5

About 6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 177383005) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is 6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID177383005
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCc2cccc(Br)c2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C21H21BrN4O/c22-17-8-4-7-16(11-17)12-23-21-24-19-9-10-26(14-18(19)20(27)25-21)13-15-5-2-1-3-6-15/h1-8,11H,9-10,12-14H2,(H2,23,24,25,27)
InChIKeyRAHXMGGCKULIIX-UHFFFAOYSA-N
XLogP3.70
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

11-Benzyl-5-[(3-bromo-4-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161683
2-Amino-6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 135441852
2-[3-(3,5-Dibromo-benzylamino)-propylamino]-1,5,6,7-tetrahydro-cyclopentapyrimidin-4-one
CID 135895157
11-Benzyl-5-[(4-bromophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161672
11-Benzyl-5-[(4-bromo-3-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161732
11-Benzyl-5-[(3-bromophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161739
6-benzyl-3-[(3-bromophenyl)methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 155517158
3-benzyl-6-[(3-bromophenyl)methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 155533675
2-[3-(3,5-Dibromo-benzylamino)-propylamino]-6-phenyl-1H-pyrimidin-4-one
CID 135906472
3-[[(7R)-2-[(4-bromophenyl)methylamino]-7-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 176419488
11-Benzyl-5-[(3-bromo-4-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one;hydrate;dihydrochloride
CID 168276041
6-Benzyl-2-(2-phenylethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136362721

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 177383005) is 6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(NCc2cccc(Br)c2)nc2c1CN(Cc1ccccc1)CC2.
What is the InChIKey of 6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RAHXMGGCKULIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O/c22-17-8-4-7-16(11-17)12-23-21-24-19-9-10-26(14-18(19)20(27)25-21)13-15-5-2-1-3-6-15/h1-8,11H,9-10,12-14H2,(H2,23,24,25,27).
What are the key properties of 6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 425.33 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 177383005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).