1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea

C19H22N6O5S — CID 87656311

IUPAC1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
SMILESCOCN(S)C(=O)Nc1ccc2ncc(Nc3cc(OC)c(OC)c(OC)c3)nc2n1
InChIInChI=1S/C19H22N6O5S/c1-27-10-25(31)19(26)24-15-6-5-12-18(22-15)23-16(9-20-12)21-11-7-13(28-2)17(30-4)14(8-11)29-3/h5-9,31H,10H2,1-4H3,(H2,21,22,23,24,26)
InChIKeyPLSYAXVSRCURTN-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.08
Rot. Bonds8

About 1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea

1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea (PubChem CID 87656311) has the molecular formula C19H22N6O5S and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea.

Molecular Properties

Compound Name1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
PubChem CID87656311
Molecular FormulaC19H22N6O5S
Molecular Weight446.49 g/mol
Exact Mass446.14
IUPAC Name1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
SMILESCOCN(S)C(=O)Nc1ccc2ncc(Nc3cc(OC)c(OC)c(OC)c3)nc2n1
InChIInChI=1S/C19H22N6O5S/c1-27-10-25(31)19(26)24-15-6-5-12-18(22-15)23-16(9-20-12)21-11-7-13(28-2)17(30-4)14(8-11)29-3/h5-9,31H,10H2,1-4H3,(H2,21,22,23,24,26)
InChIKeyPLSYAXVSRCURTN-UHFFFAOYSA-N
XLogP3.08
TPSA119.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
CID 87656055
1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
CID 87653705
3-[[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]carbamothioylamino]propanoic acid
CID 140542166
1-ethyl-3-[3-(3-methoxy-4-methylanilino)pyrido[2,3-b]pyrazin-6-yl]urea
CID 58881846
1-(1-hydroxy-2-methylpiperidin-4-yl)-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea
CID 140542165
1-ethyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]urea
CID 87656985
1-[3-(3,5-dimethylanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylurea
CID 58881935
N-[4-[[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]amino]phenyl]acetamide
CID 24879331
1-ethyl-3-[3-(quinoxalin-6-ylamino)pyrido[2,3-b]pyrazin-6-yl]urea
CID 58881777
N-[5-(3,4,5-trimethoxyanilino)-2-pyridinyl]propanamide
CID 113036500
1-ethyl-3-[3-(pyridin-3-ylamino)pyrido[2,3-b]pyrazin-6-yl]urea
CID 58881916
1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88992691

Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea?
The IUPAC name of 1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea (CID 87656311) is 1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea.
What is the SMILES notation for 1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea?
The canonical SMILES for 1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea is COCN(S)C(=O)Nc1ccc2ncc(Nc3cc(OC)c(OC)c(OC)c3)nc2n1.
What is the InChIKey of 1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea?
The InChIKey is PLSYAXVSRCURTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O5S/c1-27-10-25(31)19(26)24-15-6-5-12-18(22-15)23-16(9-20-12)21-11-7-13(28-2)17(30-4)14(8-11)29-3/h5-9,31H,10H2,1-4H3,(H2,21,22,23,24,26).
What are the key properties of 1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea?
1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea has a molecular weight of 446.49 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea is sourced from PubChem (CID 87656311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).