N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

C21H20N4O2S — CID 59491746

IUPACN-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Sc2nc(Nc3cccc(OC)c3)ncc2C)cc1
InChIInChI=1S/C21H20N4O2S/c1-4-19(26)23-15-8-10-18(11-9-15)28-20-14(2)13-22-21(25-20)24-16-6-5-7-17(12-16)27-3/h4-13H,1H2,2-3H3,(H,23,26)(H,22,24,25)
InChIKeyJKCOREHZOZTSGN-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.81
Rot. Bonds7

About N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 59491746) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
PubChem CID59491746
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Sc2nc(Nc3cccc(OC)c3)ncc2C)cc1
InChIInChI=1S/C21H20N4O2S/c1-4-19(26)23-15-8-10-18(11-9-15)28-20-14(2)13-22-21(25-20)24-16-6-5-7-17(12-16)27-3/h4-13H,1H2,2-3H3,(H,23,26)(H,22,24,25)
InChIKeyJKCOREHZOZTSGN-UHFFFAOYSA-N
XLogP4.81
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491615
N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59491776
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491803
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-[3-[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966797
N-[4-[2-(3-chloroanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491494
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide
CID 89432607
N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491455
N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966802

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide (CID 59491746) is N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Sc2nc(Nc3cccc(OC)c3)ncc2C)cc1.
What is the InChIKey of N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The InChIKey is JKCOREHZOZTSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-4-19(26)23-15-8-10-18(11-9-15)28-20-14(2)13-22-21(25-20)24-16-6-5-7-17(12-16)27-3/h4-13H,1H2,2-3H3,(H,23,26)(H,22,24,25).
What are the key properties of N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 392.48 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 59491746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).