4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

C19H17ClF3N3O3S — CID 150510764

IUPAC4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(CN2C=C(c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)C=CC2)c(Cl)c1
InChIInChI=1S/C19H17ClF3N3O3S/c1-29-14-6-5-12(15(20)8-14)10-26-7-3-4-13(11-26)16-9-17(19(21,22)23)25-18(24-16)30(2,27)28/h3-6,8-9,11H,7,10H2,1-2H3
InChIKeyHZTXIXKAQBSQOC-UHFFFAOYSA-N
MW459.88 g/mol
LogP3.97
Rot. Bonds5

About 4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine (PubChem CID 150510764) has the molecular formula C19H17ClF3N3O3S and a molecular weight of 459.88 g/mol. Its IUPAC name is 4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
PubChem CID150510764
Molecular FormulaC19H17ClF3N3O3S
Molecular Weight459.88 g/mol
Exact Mass459.06
IUPAC Name4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(CN2C=C(c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)C=CC2)c(Cl)c1
InChIInChI=1S/C19H17ClF3N3O3S/c1-29-14-6-5-12(15(20)8-14)10-26-7-3-4-13(11-26)16-9-17(19(21,22)23)25-18(24-16)30(2,27)28/h3-6,8-9,11H,7,10H2,1-2H3
InChIKeyHZTXIXKAQBSQOC-UHFFFAOYSA-N
XLogP3.97
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfonyl-4-naphthalen-2-yl-6-(trifluoromethyl)pyrimidine
CID 16654692
2-chloro-4-methoxy-1-(2,2,2-trifluoroethyl)benzene
CID 116932163
2-methylsulfonyl-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine
CID 134201821
2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 134201816
4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile
CID 134201873
N-[(2-chloro-4-methoxyphenyl)methyl]-2,2,2-trifluoroethanamine
CID 115257878
1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]-2H-pyridin-2-ol
CID 138651597
1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134201999
1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indole
CID 141206608
1-[(2-chloro-4-methoxyphenyl)methyl]piperazine
CID 5037695
1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole
CID 141410970
N-[2-(2-chloro-4-methoxyphenyl)ethyl]propane-1-sulfonamide
CID 110789776

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine (CID 150510764) is 4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine is COc1ccc(CN2C=C(c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)C=CC2)c(Cl)c1.
What is the InChIKey of 4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is HZTXIXKAQBSQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O3S/c1-29-14-6-5-12(15(20)8-14)10-26-7-3-4-13(11-26)16-9-17(19(21,22)23)25-18(24-16)30(2,27)28/h3-6,8-9,11H,7,10H2,1-2H3.
What are the key properties of 4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 459.88 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 150510764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).