(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyrimidin-2-ylsulfanylprop-2-en-1-one

C15H14ClN3OS — CID 2745132

IUPAC(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyrimidin-2-ylsulfanylprop-2-en-1-one
SMILESCN(C)/C=C(\Sc1ncccn1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN3OS/c1-19(2)10-13(21-15-17-8-3-9-18-15)14(20)11-4-6-12(16)7-5-11/h3-10H,1-2H3/b13-10-
InChIKeyJNAAUQGHJROCGW-RAXLEYEMSA-N
MW319.82 g/mol
LogP3.51
Rot. Bonds5

About (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyrimidin-2-ylsulfanylprop-2-en-1-one

(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyrimidin-2-ylsulfanylprop-2-en-1-one (PubChem CID 2745132) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyrimidin-2-ylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyrimidin-2-ylsulfanylprop-2-en-1-one
PubChem CID2745132
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyrimidin-2-ylsulfanylprop-2-en-1-one
SMILESCN(C)/C=C(\Sc1ncccn1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN3OS/c1-19(2)10-13(21-15-17-8-3-9-18-15)14(20)11-4-6-12(16)7-5-11/h3-10H,1-2H3/b13-10-
InChIKeyJNAAUQGHJROCGW-RAXLEYEMSA-N
XLogP3.51
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl)acetyl]benzenesulfonamide
CID 71768355
2-Chloro-5-{[(5-Ethylpyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 56932121
(3-Chlorophenyl)(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone
CID 16189805
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 10411777
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-methyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470117
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-(3-phenyl-propyl)-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470138
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-phenethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470152
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-(2-methoxy-ethyl)-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470368
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-ethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470487
1-Benzyl-2-[8-(4-chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470498
2-Chloro-5-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide
CID 59053001
1-{2-[(4-Chlorobenzyl)sulfanyl]-4-methyl-5-pyrimidinyl}-1-ethanone
CID 3760263

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyrimidin-2-ylsulfanylprop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyrimidin-2-ylsulfanylprop-2-en-1-one (CID 2745132) is (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyrimidin-2-ylsulfanylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyrimidin-2-ylsulfanylprop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyrimidin-2-ylsulfanylprop-2-en-1-one is CN(C)/C=C(\Sc1ncccn1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyrimidin-2-ylsulfanylprop-2-en-1-one?
The InChIKey is JNAAUQGHJROCGW-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-19(2)10-13(21-15-17-8-3-9-18-15)14(20)11-4-6-12(16)7-5-11/h3-10H,1-2H3/b13-10-.
What are the key properties of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyrimidin-2-ylsulfanylprop-2-en-1-one?
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyrimidin-2-ylsulfanylprop-2-en-1-one has a molecular weight of 319.82 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyrimidin-2-ylsulfanylprop-2-en-1-one is sourced from PubChem (CID 2745132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).