2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C13H9BrF3N5O — CID 136655897

IUPAC2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESNC1=NC(c2ccc(Br)cc2)n2c(nc(C(F)(F)F)cc2=O)N1
InChIInChI=1S/C13H9BrF3N5O/c14-7-3-1-6(2-4-7)10-20-11(18)21-12-19-8(13(15,16)17)5-9(23)22(10)12/h1-5,10H,(H3,18,19,20,21)
InChIKeyREAPSXUXSSWZIZ-UHFFFAOYSA-N
MW388.15 g/mol
LogP2.31
Rot. Bonds1

About 2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136655897) has the molecular formula C13H9BrF3N5O and a molecular weight of 388.15 g/mol. Its IUPAC name is 2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID136655897
Molecular FormulaC13H9BrF3N5O
Molecular Weight388.15 g/mol
Exact Mass386.99
IUPAC Name2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESNC1=NC(c2ccc(Br)cc2)n2c(nc(C(F)(F)F)cc2=O)N1
InChIInChI=1S/C13H9BrF3N5O/c14-7-3-1-6(2-4-7)10-20-11(18)21-12-19-8(13(15,16)17)5-9(23)22(10)12/h1-5,10H,(H3,18,19,20,21)
InChIKeyREAPSXUXSSWZIZ-UHFFFAOYSA-N
XLogP2.31
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.15
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-Benzyl-2-[(4-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383006
(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
7-[(4-Bromophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665483
2-Amino-4-(4-bromophenyl)-8-trifluoromethyl-3,4-dihydropyrimido[1,2-a][1,3,5]triazin-6(5H)-one
CID 139076341
2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 59314936
4-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136102548
2-[1-[(4-bromophenyl)methyl-[2-(dimethylamino)ethyl]amino]propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 140036384
2-[(3-Bromo-2-methylphenyl)methylamino]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 141567765
2-[(3-Bromo-2,4-difluorophenyl)methylamino]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 145825807
5-Amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 161478552
7-[(4-Bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169005973
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea
CID 170009533

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 136655897) is 2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is NC1=NC(c2ccc(Br)cc2)n2c(nc(C(F)(F)F)cc2=O)N1.
What is the InChIKey of 2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is REAPSXUXSSWZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N5O/c14-7-3-1-6(2-4-7)10-20-11(18)21-12-19-8(13(15,16)17)5-9(23)22(10)12/h1-5,10H,(H3,18,19,20,21).
What are the key properties of 2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 388.15 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136655897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).