4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine

C12H9F5N4 — CID 114564540

IUPAC4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc(F)c(F)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9F5N4/c13-7-2-1-6(3-8(7)14)5-19-10-4-9(12(15,16)17)20-11(18)21-10/h1-4H,5H2,(H3,18,19,20,21)
InChIKeyYLLXMXFSVWPXRF-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.97
Rot. Bonds3

About 4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 114564540) has the molecular formula C12H9F5N4 and a molecular weight of 304.22 g/mol. Its IUPAC name is 4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID114564540
Molecular FormulaC12H9F5N4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc(F)c(F)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9F5N4/c13-7-2-1-6(3-8(7)14)5-19-10-4-9(12(15,16)17)20-11(18)21-10/h1-4H,5H2,(H3,18,19,20,21)
InChIKeyYLLXMXFSVWPXRF-UHFFFAOYSA-N
XLogP2.97
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563927
4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 114564856
4-N-[(3,4-difluorophenyl)methyl]-6-N-ethylpyrimidine-2,4,6-triamine
CID 80805539
6-chloro-4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine
CID 78974714
6-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717976
4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine
CID 80804456
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562561
4-N-[(3,4-difluorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 80805632
4-N-[(5-bromothiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565194
4-N-[2-(3-fluorophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564151
4-N-[(6-methyl-2-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564857
2-N-[(3,4-difluorophenyl)methyl]pyrazine-2,6-diamine
CID 78988973

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 114564540) is 4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is Nc1nc(NCc2ccc(F)c(F)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is YLLXMXFSVWPXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N4/c13-7-2-1-6(3-8(7)14)5-19-10-4-9(12(15,16)17)20-11(18)21-10/h1-4H,5H2,(H3,18,19,20,21).
What are the key properties of 4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 304.22 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114564540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).