2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C12H9BrF3N3O — CID 136741312

IUPAC2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(NCc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C12H9BrF3N3O/c13-8-3-1-7(2-4-8)6-17-11-18-9(12(14,15)16)5-10(20)19-11/h1-5H,6H2,(H2,17,18,19,20)
InChIKeyDMIWLQKAGDLRDT-UHFFFAOYSA-N
MW348.12 g/mol
LogP3.16
Rot. Bonds3

About 2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741312) has the molecular formula C12H9BrF3N3O and a molecular weight of 348.12 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741312
Molecular FormulaC12H9BrF3N3O
Molecular Weight348.12 g/mol
Exact Mass346.99
IUPAC Name2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(NCc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C12H9BrF3N3O/c13-8-3-1-7(2-4-8)6-17-11-18-9(12(14,15)16)5-10(20)19-11/h1-5H,6H2,(H2,17,18,19,20)
InChIKeyDMIWLQKAGDLRDT-UHFFFAOYSA-N
XLogP3.16
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-Methyl-2-[(phenylmethyl)amino]-4(3H)-pyrimidinone
CID 135421723
2-[(4-Bromobenzyl)amino]-5-Propyl[1,2,4]triazolo[1,5-A]pyrimidin-7(4h)-One
CID 3520857
2-[3-(3,5-Dibromo-benzylamino)-propylamino]-6-phenyl-1H-pyrimidin-4-one
CID 135906472
2-Benzylamino-6-trifluoromethyl-pyrimidin-4-ol
CID 136048716
6-Benzyl-2-[(4-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383006
2-((4-fluorobenzyl)amino)-6-methylpyrimidin-4(3H)-one
CID 135690961
2-(Benzyl-methyl-amino)-6-trifluoromethyl-pyrimidin-4-ol
CID 136048711
2-(4-Methyl-benzylamino)-6-trifluoromethyl-pyrimidin-4-ol
CID 136048719
2-Phenethylamino-6-trifluoromethyl-pyrimidin-4-ol
CID 136048724
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-dihydro-6H-pyrimido[1,2-a]-1,3,5-triazine-6-one
CID 136655897
2-Amino-4-(4-bromophenyl)-8-trifluoromethyl-3,4-dihydropyrimido[1,2-a][1,3,5]triazin-6(5H)-one
CID 139076341

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741312) is 2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(NCc2ccc(Br)cc2)[nH]1.
What is the InChIKey of 2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is DMIWLQKAGDLRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O/c13-8-3-1-7(2-4-8)6-17-11-18-9(12(14,15)16)5-10(20)19-11/h1-5H,6H2,(H2,17,18,19,20).
What are the key properties of 2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 348.12 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).