N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide

C20H18N4O2S — CID 59491776

IUPACN-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Nc2nccc(Sc3cccc(OC)c3)n2)cc1
InChIInChI=1S/C20H18N4O2S/c1-3-18(25)22-14-7-9-15(10-8-14)23-20-21-12-11-19(24-20)27-17-6-4-5-16(13-17)26-2/h3-13H,1H2,2H3,(H,22,25)(H,21,23,24)
InChIKeyRJDNRDYDDMLQJO-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.50
Rot. Bonds7

About N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 59491776) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID59491776
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC NameN-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Nc2nccc(Sc3cccc(OC)c3)n2)cc1
InChIInChI=1S/C20H18N4O2S/c1-3-18(25)22-14-7-9-15(10-8-14)23-20-21-12-11-19(24-20)27-17-6-4-5-16(13-17)26-2/h3-13H,1H2,2H3,(H,22,25)(H,21,23,24)
InChIKeyRJDNRDYDDMLQJO-UHFFFAOYSA-N
XLogP4.50
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.50
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-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491455
N-[4-[2-(3-chloroanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491494
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491751
N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491746
2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
CID 59491552
[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]methanol;hydrochloride
CID 18794206
3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide
CID 59491439
N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 24989915
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491673
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491600
2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
CID 59491712

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 59491776) is N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Nc2nccc(Sc3cccc(OC)c3)n2)cc1.
What is the InChIKey of N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is RJDNRDYDDMLQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-3-18(25)22-14-7-9-15(10-8-14)23-20-21-12-11-19(24-20)27-17-6-4-5-16(13-17)26-2/h3-13H,1H2,2H3,(H,22,25)(H,21,23,24).
What are the key properties of N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 378.46 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59491776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).