2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C19H18BrN5O — CID 135946113

IUPAC2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2cccnc2Br)CC3)cc1
InChIInChI=1S/C19H18BrN5O/c20-17-13(2-1-8-22-17)10-25-9-7-16-15(11-25)19(26)24-18(23-16)12-3-5-14(21)6-4-12/h1-6,8H,7,9-11,21H2,(H,23,24,26)
InChIKeyORSKOEGVVFWWEW-UHFFFAOYSA-N
MW412.29 g/mol
LogP2.73
Rot. Bonds3

About 2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135946113) has the molecular formula C19H18BrN5O and a molecular weight of 412.29 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135946113
Molecular FormulaC19H18BrN5O
Molecular Weight412.29 g/mol
Exact Mass411.07
IUPAC Name2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2cccnc2Br)CC3)cc1
InChIInChI=1S/C19H18BrN5O/c20-17-13(2-1-8-22-17)10-25-9-7-16-15(11-25)19(26)24-18(23-16)12-3-5-14(21)6-4-12/h1-6,8H,7,9-11,21H2,(H,23,24,26)
InChIKeyORSKOEGVVFWWEW-UHFFFAOYSA-N
XLogP2.73
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-6-[(2-chlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917641
2-(4-aminophenyl)-6-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947386
2-(4-aminophenyl)-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918140
2-(4-aminophenyl)-6-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919038
2-(4-aminophenyl)-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918618
6-[(2-methyl-3-pyridinyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947816
2-(4-aminophenyl)-6-[(3-fluoro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947113
6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946109
2-(4-aminophenyl)-6-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945013
2-phenyl-6-[(2-piperidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946523
2-(4-aminophenyl)-6-[(5-methylfuran-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860968
2-(4-aminophenyl)-6-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943473

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135946113) is 2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2cccnc2Br)CC3)cc1.
What is the InChIKey of 2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ORSKOEGVVFWWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O/c20-17-13(2-1-8-22-17)10-25-9-7-16-15(11-25)19(26)24-18(23-16)12-3-5-14(21)6-4-12/h1-6,8H,7,9-11,21H2,(H,23,24,26).
What are the key properties of 2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 412.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135946113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).