N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide

C18H15N5OS — CID 24989915

IUPACN-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nccc(Sc3ccccn3)n2)c1
InChIInChI=1S/C18H15N5OS/c1-2-15(24)21-13-6-5-7-14(12-13)22-18-20-11-9-17(23-18)25-16-8-3-4-10-19-16/h2-12H,1H2,(H,21,24)(H,20,22,23)
InChIKeyPBTFBYBXAPKBMW-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.89
Rot. Bonds6

About N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide

N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide (PubChem CID 24989915) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
PubChem CID24989915
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC NameN-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nccc(Sc3ccccn3)n2)c1
InChIInChI=1S/C18H15N5OS/c1-2-15(24)21-13-6-5-7-14(12-13)22-18-20-11-9-17(23-18)25-16-8-3-4-10-19-16/h2-12H,1H2,(H,21,24)(H,20,22,23)
InChIKeyPBTFBYBXAPKBMW-UHFFFAOYSA-N
XLogP3.89
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.89
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-chloroanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491494
N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59491776
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491751
N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 129318031
N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491600
N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491455
N-[3-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59504956
2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 71556767
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491673
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide
CID 148985533

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide (CID 24989915) is N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nccc(Sc3ccccn3)n2)c1.
What is the InChIKey of N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The InChIKey is PBTFBYBXAPKBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-2-15(24)21-13-6-5-7-14(12-13)22-18-20-11-9-17(23-18)25-16-8-3-4-10-19-16/h2-12H,1H2,(H,21,24)(H,20,22,23).
What are the key properties of N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide has a molecular weight of 349.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 24989915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).