1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;tetrakis(triphenylphosphane)

C85H71F3N4OP4 — CID 158523685

IUPAC1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;tetrakis(triphenylphosphane)
SMILESCNc1cc(-c2ccc(C(=O)C(F)(F)F)cc2)nc(N)n1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C13H11F3N4O/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-10-6-9(19-12(17)20-10)7-2-4-8(5-3-7)11(21)13(14,15)16/h4*1-15H;2-6H,1H3,(H3,17,18,19,20)
InChIKeyHMNIRLLOCANUQR-UHFFFAOYSA-N
MW1345.42 g/mol
LogP16.29
Rot. Bonds15

About 1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;tetrakis(triphenylphosphane)

1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;tetrakis(triphenylphosphane) (PubChem CID 158523685) has the molecular formula C85H71F3N4OP4 and a molecular weight of 1345.42 g/mol. Its IUPAC name is 1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;tetrakis(triphenylphosphane)
PubChem CID158523685
Molecular FormulaC85H71F3N4OP4
Molecular Weight1345.42 g/mol
Exact Mass1344.45
IUPAC Name1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;tetrakis(triphenylphosphane)
SMILESCNc1cc(-c2ccc(C(=O)C(F)(F)F)cc2)nc(N)n1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C13H11F3N4O/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-10-6-9(19-12(17)20-10)7-2-4-8(5-3-7)11(21)13(14,15)16/h4*1-15H;2-6H,1H3,(H3,17,18,19,20)
InChIKeyHMNIRLLOCANUQR-UHFFFAOYSA-N
XLogP16.29
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001345.42
LogP ≤ 516.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]propan-1-one
CID 174775659
1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2,2,2-trifluoroethanone
CID 157463679
6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 90189586
6-(3,4-difluorophenyl)-4-N-methylpyrimidine-2,4-diamine
CID 90189196
N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2-oxo-2-phenylacetamide
CID 90189271
N-methyl-2,6-diphenylpyrimidin-4-amine
CID 4713922
4-hydrazinyl-6-phenylpyrimidin-2-amine
CID 58316685
4-(2-amino-6-anilinopyrimidin-4-yl)-N-cyclopropylbenzamide
CID 117079194
4-[3-[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide;N-[3-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2-hydroxybenzamide;1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;4-[3-(aminomethyl)phenyl]-6-ethylpyrimidin-2-amine;4-[4-(aminomethyl)phenyl]-6-ethylpyrimidin-2-amine
CID 158894660
4-[2-amino-6-(benzylamino)pyrimidin-4-yl]-N-cyclopropylbenzamide
CID 117083427
N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 90190210
4-N-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 90189543

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;tetrakis(triphenylphosphane)?
The IUPAC name of 1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;tetrakis(triphenylphosphane) (CID 158523685) is 1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;tetrakis(triphenylphosphane).
What is the SMILES notation for 1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;tetrakis(triphenylphosphane)?
The canonical SMILES for 1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;tetrakis(triphenylphosphane) is CNc1cc(-c2ccc(C(=O)C(F)(F)F)cc2)nc(N)n1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;tetrakis(triphenylphosphane)?
The InChIKey is HMNIRLLOCANUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C13H11F3N4O/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-10-6-9(19-12(17)20-10)7-2-4-8(5-3-7)11(21)13(14,15)16/h4*1-15H;2-6H,1H3,(H3,17,18,19,20).
What are the key properties of 1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;tetrakis(triphenylphosphane)?
1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;tetrakis(triphenylphosphane) has a molecular weight of 1345.42 g/mol, XLogP of 16.29, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158523685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).