2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane

C21H23ClF3N3O2S — CID 168904556

IUPAC2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane
SMILESCC.CC#CSc1nc(CN(C)C(=O)CCl)nc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C19H17ClF3N3O2S.C2H6/c1-4-9-29-18-12(2)17(24-15(25-18)11-26(3)16(27)10-20)13-5-7-14(8-6-13)28-19(21,22)23;1-2/h5-8H,10-11H2,1-3H3;1-2H3
InChIKeyOHDRUYVCFCOVJG-UHFFFAOYSA-N
MW473.95 g/mol
LogP5.65
Rot. Bonds6

About 2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane

2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane (PubChem CID 168904556) has the molecular formula C21H23ClF3N3O2S and a molecular weight of 473.95 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane.

Molecular Properties

Compound Name2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane
PubChem CID168904556
Molecular FormulaC21H23ClF3N3O2S
Molecular Weight473.95 g/mol
Exact Mass473.12
IUPAC Name2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane
SMILESCC.CC#CSc1nc(CN(C)C(=O)CCl)nc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C19H17ClF3N3O2S.C2H6/c1-4-9-29-18-12(2)17(24-15(25-18)11-26(3)16(27)10-20)13-5-7-14(8-6-13)28-19(21,22)23;1-2/h5-8H,10-11H2,1-3H3;1-2H3
InChIKeyOHDRUYVCFCOVJG-UHFFFAOYSA-N
XLogP5.65
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.95
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine
CID 168904645
ethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide
CID 168904896
[5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine
CID 168904610
N-methyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 37491918
4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile
CID 168905432
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 2450177
ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate
CID 168905518
(2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide
CID 168861921
N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 168904671
2-amino-N-methyl-2-(4-methylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 120667234
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
[3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 70875729

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane?
The IUPAC name of 2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane (CID 168904556) is 2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane.
What is the SMILES notation for 2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane?
The canonical SMILES for 2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane is CC.CC#CSc1nc(CN(C)C(=O)CCl)nc(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of 2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane?
The InChIKey is OHDRUYVCFCOVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O2S.C2H6/c1-4-9-29-18-12(2)17(24-15(25-18)11-26(3)16(27)10-20)13-5-7-14(8-6-13)28-19(21,22)23;1-2/h5-8H,10-11H2,1-3H3;1-2H3.
What are the key properties of 2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane?
2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane has a molecular weight of 473.95 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane is sourced from PubChem (CID 168904556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).