4-(2-chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine

C17H16ClFN2S — CID 145233485

IUPAC4-(2-chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine
SMILESC=CSC(=C)C1=NC(c2ccc(F)cc2Cl)C(C=C)=C(C)N1
InChIInChI=1S/C17H16ClFN2S/c1-5-13-10(3)20-17(11(4)22-6-2)21-16(13)14-8-7-12(19)9-15(14)18/h5-9,16H,1-2,4H2,3H3,(H,20,21)
InChIKeyMCDOZSNIMTWLGX-UHFFFAOYSA-N
MW334.85 g/mol
LogP5.37
Rot. Bonds5

About 4-(2-chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine

4-(2-chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine (PubChem CID 145233485) has the molecular formula C17H16ClFN2S and a molecular weight of 334.85 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine
PubChem CID145233485
Molecular FormulaC17H16ClFN2S
Molecular Weight334.85 g/mol
Exact Mass334.07
IUPAC Name4-(2-chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine
SMILESC=CSC(=C)C1=NC(c2ccc(F)cc2Cl)C(C=C)=C(C)N1
InChIInChI=1S/C17H16ClFN2S/c1-5-13-10(3)20-17(11(4)22-6-2)21-16(13)14-8-7-12(19)9-15(14)18/h5-9,16H,1-2,4H2,3H3,(H,20,21)
InChIKeyMCDOZSNIMTWLGX-UHFFFAOYSA-N
XLogP5.37
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.85
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate
CID 142300120
1-[4-(2-Chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone
CID 145233465
N-but-1-en-2-yl-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-1-[[(Z)-prop-1-enyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 155375065
2-[(3R)-4-[(Z)-but-2-enimidoyl]-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylethanamine
CID 155379842
(Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
CID 155379865
(Z)-1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-methyl-1-(3-methylidene-4H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
CID 155379897
(Z)-1-[(3R,6R)-6-but-3-en-2-yl-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
CID 155379965
(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
CID 155380008
(Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
CID 155380011
N-[[(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine
CID 155380032
(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 155735928
(3R)-4-[(E)-2-bromoethenyl]-3-(2-chloro-4-fluorophenyl)-N-(dimethylaminosulfanyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 156102625

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine (CID 145233485) is 4-(2-chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine is C=CSC(=C)C1=NC(c2ccc(F)cc2Cl)C(C=C)=C(C)N1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine?
The InChIKey is MCDOZSNIMTWLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2S/c1-5-13-10(3)20-17(11(4)22-6-2)21-16(13)14-8-7-12(19)9-15(14)18/h5-9,16H,1-2,4H2,3H3,(H,20,21).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine?
4-(2-chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine has a molecular weight of 334.85 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine is sourced from PubChem (CID 145233485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).