N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

C22H22N4O4S — CID 59491455

IUPACN-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Sc2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C22H22N4O4S/c1-5-19(27)24-14-6-8-16(9-7-14)31-20-10-11-23-22(26-20)25-15-12-17(28-2)21(30-4)18(13-15)29-3/h5-13H,1H2,2-4H3,(H,24,27)(H,23,25,26)
InChIKeyLUWYTDDGARQGAQ-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.52
Rot. Bonds9

About N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 59491455) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
PubChem CID59491455
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Sc2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C22H22N4O4S/c1-5-19(27)24-14-6-8-16(9-7-14)31-20-10-11-23-22(26-20)25-15-12-17(28-2)21(30-4)18(13-15)29-3/h5-13H,1H2,2-4H3,(H,24,27)(H,23,25,26)
InChIKeyLUWYTDDGARQGAQ-UHFFFAOYSA-N
XLogP4.52
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59491776
N-[4-[2-(3-chloroanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491494
2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol
CID 18327487
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491673
N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491600
N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 157339308
N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491746
[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea
CID 151561300
N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 24989915
2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
CID 59491712
3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide
CID 59491439
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491751

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide (CID 59491455) is N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Sc2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1.
What is the InChIKey of N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The InChIKey is LUWYTDDGARQGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-5-19(27)24-14-6-8-16(9-7-14)31-20-10-11-23-22(26-20)25-15-12-17(28-2)21(30-4)18(13-15)29-3/h5-13H,1H2,2-4H3,(H,24,27)(H,23,25,26).
What are the key properties of N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 438.51 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 59491455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).