N-[(4-fluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

C19H15F4N3O2S — CID 10180742

IUPACN-[(4-fluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H15F4N3O2S/c1-29(27,28)15-8-4-13(5-9-15)16-10-17(19(21,22)23)26-18(25-16)24-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3,(H,24,25,26)
InChIKeyVHGJVDSEBQVHRX-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.32
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

N-[(4-fluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 10180742) has the molecular formula C19H15F4N3O2S and a molecular weight of 425.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID10180742
Molecular FormulaC19H15F4N3O2S
Molecular Weight425.41 g/mol
Exact Mass425.08
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H15F4N3O2S/c1-29(27,28)15-8-4-13(5-9-15)16-10-17(19(21,22)23)26-18(25-16)24-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3,(H,24,25,26)
InChIKeyVHGJVDSEBQVHRX-UHFFFAOYSA-N
XLogP4.32
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-Diaminopyrimidine-based antagonist, 4c
CID 11538533
2,4-Diaminopyrimidine derivative, 11c
CID 11538534
5-(4-{[3,5-Difluoro-4-(methylsulfonyl)benzyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11683469
2,4-Diaminopyrimidine derivative, 13
CID 11690097
N-cyclohexyl-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 9930803
N-benzyl-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 9931215
2,4-Diaminopyrimidine derivative, 7h
CID 11546904
N-sec-butyl-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 45268661
4-(4-(methylsulfonyl)phenyl)-N-(tetrahydro-2H-pyran-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 9822357
2-Butoxy-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidine
CID 9842523
2-(Cyclohexyloxy)-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidine
CID 10318787
2-(Cyclopentylmethoxy)-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidine
CID 10453591

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 10180742) is N-[(4-fluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VHGJVDSEBQVHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O2S/c1-29(27,28)15-8-4-13(5-9-15)16-10-17(19(21,22)23)26-18(25-16)24-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3,(H,24,25,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
N-[(4-fluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 425.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 10180742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).