5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine

C19H22F3N3O3S — CID 10202896

IUPAC5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1c(-c2ccc(S(C)(=O)=O)cc2)nc(NCC2CCOCC2)nc1C(F)(F)F
InChIInChI=1S/C19H22F3N3O3S/c1-12-16(14-3-5-15(6-4-14)29(2,26)27)24-18(25-17(12)19(20,21)22)23-11-13-7-9-28-10-8-13/h3-6,13H,7-11H2,1-2H3,(H,23,24,25)
InChIKeyNCPGOOJLBAJXTQ-UHFFFAOYSA-N
MW429.46 g/mol
LogP3.71
Rot. Bonds5

About 5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine

5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 10202896) has the molecular formula C19H22F3N3O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is 5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID10202896
Molecular FormulaC19H22F3N3O3S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC Name5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1c(-c2ccc(S(C)(=O)=O)cc2)nc(NCC2CCOCC2)nc1C(F)(F)F
InChIInChI=1S/C19H22F3N3O3S/c1-12-16(14-3-5-15(6-4-14)29(2,26)27)24-18(25-17(12)19(20,21)22)23-11-13-7-9-28-10-8-13/h3-6,13H,7-11H2,1-2H3,(H,23,24,25)
InChIKeyNCPGOOJLBAJXTQ-UHFFFAOYSA-N
XLogP3.71
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methylphenyl)-N-(oxan-4-ylmethyl)-5-pyridin-4-ylpyrimidin-2-amine
CID 50981857
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
6-methylsulfonyl-N-(oxan-4-ylmethyl)quinazolin-4-amine
CID 119049485
6-N-ethyl-4-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772042
6-(oxan-4-ylmethylamino)pyridine-3-sulfonamide
CID 134319004
2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
CID 10453591
4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline
CID 62350308
4-N-(oxan-4-yl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564199
4,6-dichloro-N-(oxan-4-ylmethyl)-1,3,5-triazin-2-amine
CID 63705913
2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine
CID 142475317
2-N,4-N-bis(cyclopropylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 133334171
N-[1-(4-methylsulfonylphenyl)ethyl]oxan-4-amine
CID 43609832

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 10202896) is 5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine is Cc1c(-c2ccc(S(C)(=O)=O)cc2)nc(NCC2CCOCC2)nc1C(F)(F)F.
What is the InChIKey of 5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is NCPGOOJLBAJXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3S/c1-12-16(14-3-5-15(6-4-14)29(2,26)27)24-18(25-17(12)19(20,21)22)23-11-13-7-9-28-10-8-13/h3-6,13H,7-11H2,1-2H3,(H,23,24,25).
What are the key properties of 5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 429.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 10202896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).