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

C26H18Br2F6N10O2 — CID 139076341

IUPAC(4R)-2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESNC1=N[C@@H](c2ccc(Br)cc2)n2c(nc(C(F)(F)F)cc2=O)N1.NC1=N[C@@H](c2ccc(Br)cc2)n2c(nc(C(F)(F)F)cc2=O)N1
InChIInChI=1S/2C13H9BrF3N5O/c2*14-7-3-1-6(2-4-7)10-20-11(18)21-12-19-8(13(15,16)17)5-9(23)22(10)12/h2*1-5,10H,(H3,18,19,20,21)/t2*10-/m11/s1
InChIKeyVNYIDUUJKCDVEK-IMUCLEIGSA-N
MW776.29 g/mol
LogP4.62
Rot. Bonds2

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

(4R)-2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 139076341) has the molecular formula C26H18Br2F6N10O2 and a molecular weight of 776.29 g/mol. Its IUPAC name is (4R)-2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4R)-2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID139076341
Molecular FormulaC26H18Br2F6N10O2
Molecular Weight776.29 g/mol
Exact Mass773.99
IUPAC Name(4R)-2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESNC1=N[C@@H](c2ccc(Br)cc2)n2c(nc(C(F)(F)F)cc2=O)N1.NC1=N[C@@H](c2ccc(Br)cc2)n2c(nc(C(F)(F)F)cc2=O)N1
InChIInChI=1S/2C13H9BrF3N5O/c2*14-7-3-1-6(2-4-7)10-20-11(18)21-12-19-8(13(15,16)17)5-9(23)22(10)12/h2*1-5,10H,(H3,18,19,20,21)/t2*10-/m11/s1
InChIKeyVNYIDUUJKCDVEK-IMUCLEIGSA-N
XLogP4.62
TPSA170.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.29
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

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
(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-Amino-4-(4-bromophenyl)-8-(trifluoromethyl)-3,4-dihydro-6H-pyrimido[1,2-a]-1,3,5-triazine-6-one
CID 136655897
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
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-[[9-[(4-Bromophenyl)methyl]-13,13-difluoro-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile
CID 170361419
2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741312
(4R)-2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 139076342
2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 59314705
5-Benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one
CID 167213556

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (4R)-2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 139076341) is (4R)-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 (4R)-2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4R)-2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is NC1=N[C@@H](c2ccc(Br)cc2)n2c(nc(C(F)(F)F)cc2=O)N1.NC1=N[C@@H](c2ccc(Br)cc2)n2c(nc(C(F)(F)F)cc2=O)N1.
What is the InChIKey of (4R)-2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is VNYIDUUJKCDVEK-IMUCLEIGSA-N. The full InChI is InChI=1S/2C13H9BrF3N5O/c2*14-7-3-1-6(2-4-7)10-20-11(18)21-12-19-8(13(15,16)17)5-9(23)22(10)12/h2*1-5,10H,(H3,18,19,20,21)/t2*10-/m11/s1.
What are the key properties of (4R)-2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4R)-2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 776.29 g/mol, XLogP of 4.62, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(4-bromophenyl)-8-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 139076341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).