2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-4-phenyl-1H-pyrimidin-6-one

C20H20Br2N4O — CID 135906472

IUPAC2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(NCCCNCc2cc(Br)cc(Br)c2)[nH]1
InChIInChI=1S/C20H20Br2N4O/c21-16-9-14(10-17(22)11-16)13-23-7-4-8-24-20-25-18(12-19(27)26-20)15-5-2-1-3-6-15/h1-3,5-6,9-12,23H,4,7-8,13H2,(H2,24,25,26,27)
InChIKeyYOLGAFHQHDEUDF-UHFFFAOYSA-N
MW492.22 g/mol
LogP4.55
Rot. Bonds8

About 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-4-phenyl-1H-pyrimidin-6-one

2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135906472) has the molecular formula C20H20Br2N4O and a molecular weight of 492.22 g/mol. Its IUPAC name is 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-4-phenyl-1H-pyrimidin-6-one
PubChem CID135906472
Molecular FormulaC20H20Br2N4O
Molecular Weight492.22 g/mol
Exact Mass490.00
IUPAC Name2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(NCCCNCc2cc(Br)cc(Br)c2)[nH]1
InChIInChI=1S/C20H20Br2N4O/c21-16-9-14(10-17(22)11-16)13-23-7-4-8-24-20-25-18(12-19(27)26-20)15-5-2-1-3-6-15/h1-3,5-6,9-12,23H,4,7-8,13H2,(H2,24,25,26,27)
InChIKeyYOLGAFHQHDEUDF-UHFFFAOYSA-N
XLogP4.55
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.22
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,5-Dibromo-benzylamino)-propylamino]-1H-quinazolin-4-one
CID 135895154
2-[3-(3,5-Dibromo-benzylamino)-propylamino]-1,5,6,7-tetrahydro-cyclopentapyrimidin-4-one
CID 135895157
6-Benzyl-2-[(2-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383004
6-Benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383005
6-Benzyl-2-[(4-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383006
6-Phenyl-2-[benzylamino]-3-hydropyrimidin-4-one
CID 135773838
7-[(3-Bromo-4-fluorophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665480
3-[[(7R)-2-[(3-bromophenyl)methylamino]-7-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 178310176
(7R)-6-[(3-bromophenyl)methyl]-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 178310322
2-{2-[Benzyl(methyl)amino]-4-methyl-6-oxo-1,6-dihydropyrimidin-1-YL}-N-[(2-bromophenyl)methyl]acetamide
CID 91904095
7-[(2-Bromophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665482
7-[(4-Bromophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665483

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-4-phenyl-1H-pyrimidin-6-one (CID 135906472) is 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-4-phenyl-1H-pyrimidin-6-one is O=c1cc(-c2ccccc2)nc(NCCCNCc2cc(Br)cc(Br)c2)[nH]1.
What is the InChIKey of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is YOLGAFHQHDEUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2N4O/c21-16-9-14(10-17(22)11-16)13-23-7-4-8-24-20-25-18(12-19(27)26-20)15-5-2-1-3-6-15/h1-3,5-6,9-12,23H,4,7-8,13H2,(H2,24,25,26,27).
What are the key properties of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-4-phenyl-1H-pyrimidin-6-one?
2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 492.22 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135906472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).