N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine

C16H12ClF3N4S — CID 11538234

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine
SMILESCc1nc(-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)sc1C
InChIInChI=1S/C16H12ClF3N4S/c1-8-9(2)25-14(22-8)13-5-6-21-15(24-13)23-10-3-4-12(17)11(7-10)16(18,19)20/h3-7H,1-2H3,(H,21,23,24)
InChIKeyBSNQTDBZSMZFSO-UHFFFAOYSA-N
MW384.81 g/mol
LogP5.63
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine (PubChem CID 11538234) has the molecular formula C16H12ClF3N4S and a molecular weight of 384.81 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine
PubChem CID11538234
Molecular FormulaC16H12ClF3N4S
Molecular Weight384.81 g/mol
Exact Mass384.04
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine
SMILESCc1nc(-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)sc1C
InChIInChI=1S/C16H12ClF3N4S/c1-8-9(2)25-14(22-8)13-5-6-21-15(24-13)23-10-3-4-12(17)11(7-10)16(18,19)20/h3-7H,1-2H3,(H,21,23,24)
InChIKeyBSNQTDBZSMZFSO-UHFFFAOYSA-N
XLogP5.63
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.81
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-3-methylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine
CID 70946567
N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine
CID 58974728
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine
CID 59137406
4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine;ethane
CID 143143317
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904656
N-(4-chlorophenyl)-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine
CID 11231940
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893647
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893269
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 72714706
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-ethylpiperidin-1-yl)pyrimidin-2-amine
CID 112900912
1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 118732493
6-chloro-4-N-methyl-2-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80791134

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine (CID 11538234) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine is Cc1nc(-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)sc1C.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine?
The InChIKey is BSNQTDBZSMZFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4S/c1-8-9(2)25-14(22-8)13-5-6-21-15(24-13)23-10-3-4-12(17)11(7-10)16(18,19)20/h3-7H,1-2H3,(H,21,23,24).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine has a molecular weight of 384.81 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 11538234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).