(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C19H19N5OS — CID 24659629

IUPAC(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)/C=C/c3cnn(C)c3)cc2)n1
InChIInChI=1S/C19H19N5OS/c1-13-10-14(2)22-19(21-13)26-17-7-5-16(6-8-17)23-18(25)9-4-15-11-20-24(3)12-15/h4-12H,1-3H3,(H,23,25)/b9-4+
InChIKeyJVHKTMXHCKOMEO-RUDMXATFSA-N
MW365.46 g/mol
LogP3.63
Rot. Bonds5

About (E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 24659629) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is (E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID24659629
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)/C=C/c3cnn(C)c3)cc2)n1
InChIInChI=1S/C19H19N5OS/c1-13-10-14(2)22-19(21-13)26-17-7-5-16(6-8-17)23-18(25)9-4-15-11-20-24(3)12-15/h4-12H,1-3H3,(H,23,25)/b9-4+
InChIKeyJVHKTMXHCKOMEO-RUDMXATFSA-N
XLogP3.63
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170119
ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate
CID 1223826
(E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110301
(Z)-N-(1-ethylindol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 97456599
(E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 47110059
methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 29112038
(E)-3-(1-methylpyrazol-4-yl)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 19393377
(E)-N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 30991883
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide;hydrochloride
CID 119276811
2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide
CID 24677204
2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid
CID 77034435

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 24659629) is (E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cc1cc(C)nc(Sc2ccc(NC(=O)/C=C/c3cnn(C)c3)cc2)n1.
What is the InChIKey of (E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is JVHKTMXHCKOMEO-RUDMXATFSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-13-10-14(2)22-19(21-13)26-17-7-5-16(6-8-17)23-18(25)9-4-15-11-20-24(3)12-15/h4-12H,1-3H3,(H,23,25)/b9-4+.
What are the key properties of (E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 365.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 24659629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).