1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone

C23H24N4O3S — CID 155549371

IUPAC1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2nccc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C23H24N4O3S/c1-29-20-8-2-17(3-9-20)21(28)16-31-23-24-11-10-22(26-23)25-18-4-6-19(7-5-18)27-12-14-30-15-13-27/h2-11H,12-16H2,1H3,(H,24,25,26)
InChIKeyPAFWXQKNFNRYSJ-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.04
Rot. Bonds8

About 1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone

1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone (PubChem CID 155549371) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone
PubChem CID155549371
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2nccc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C23H24N4O3S/c1-29-20-8-2-17(3-9-20)21(28)16-31-23-24-11-10-22(26-23)25-18-4-6-19(7-5-18)27-12-14-30-15-13-27/h2-11H,12-16H2,1H3,(H,24,25,26)
InChIKeyPAFWXQKNFNRYSJ-UHFFFAOYSA-N
XLogP4.04
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3-methoxyphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 11974955
4-[[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide
CID 89996442
2-[4-[2-(Diethylamino)ethoxy]anilino]-6-(4-methoxyphenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 135382330
1-(4-Fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone
CID 155520650
4-methoxy-N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134800612
N-[1-[4-(4-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methoxybenzamide
CID 145961292
4-methoxy-N-[1-[4-(2-methylanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 145963374
2-[4-(4-Acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 155531915
2-[4-(3-Acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 155537605
Ethyl 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
CID 155550720
4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-(5-methylpyrimidin-2-yl)benzenesulfonamide
CID 156010593
4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]-N-pyridin-2-ylbenzenesulfonamide
CID 156017468

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone (CID 155549371) is 1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone is COc1ccc(C(=O)CSc2nccc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is PAFWXQKNFNRYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-29-20-8-2-17(3-9-20)21(28)16-31-23-24-11-10-22(26-23)25-18-4-6-19(7-5-18)27-12-14-30-15-13-27/h2-11H,12-16H2,1H3,(H,24,25,26).
What are the key properties of 1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone?
1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 436.54 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 155549371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).