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

C19H22N6O4S — CID 87656985

IUPAC1-ethyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]urea
SMILESCCN(S)C(=O)Nc1nc2cccnc2nc1Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H22N6O4S/c1-5-25(30)19(26)24-18-17(23-16-12(22-18)7-6-8-20-16)21-11-9-13(27-2)15(29-4)14(10-11)28-3/h6-10,30H,5H2,1-4H3,(H,20,21,23)(H,22,24,26)
InChIKeyXQKLKNWOCOXJCL-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.49
Rot. Bonds7

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

1-ethyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]urea (PubChem CID 87656985) has the molecular formula C19H22N6O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 1-ethyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]urea
PubChem CID87656985
Molecular FormulaC19H22N6O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC Name1-ethyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]urea
SMILESCCN(S)C(=O)Nc1nc2cccnc2nc1Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H22N6O4S/c1-5-25(30)19(26)24-18-17(23-16-12(22-18)7-6-8-20-16)21-11-9-13(27-2)15(29-4)14(10-11)28-3/h6-10,30H,5H2,1-4H3,(H,20,21,23)(H,22,24,26)
InChIKeyXQKLKNWOCOXJCL-UHFFFAOYSA-N
XLogP3.49
TPSA110.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(methoxymethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
CID 87656311
N-(3,4-dimethoxyphenyl)-3-methylpyrido[2,3-b]pyrazin-2-amine
CID 54613432
1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
CID 87656055
(4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone
CID 155811607
N-[2-(4-methoxyanilino)-3-pyridinyl]-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 118724063
N-[3-(3,5-dimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]-3-[4-(dimethylamino)butanoyl]benzenesulfonamide
CID 158772640
4-ethyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxamide
CID 53071695
1-cyclobutyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
CID 87653705
1-quinolin-5-yl-3-(3,4,5-trimethoxyphenyl)urea
CID 164620319
N-quinolin-8-yl-N'-(3,4,5-trimethoxyphenyl)propanediamide
CID 108956737
6,7-dimethoxy-2-N-quinolin-6-yl-4-N-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine
CID 117085172
3-benzylsulfonyl-N-(3,4,5-trimethoxyphenyl)quinoxalin-2-amine
CID 141211321

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]urea?
The IUPAC name of 1-ethyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]urea (CID 87656985) is 1-ethyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]urea.
What is the SMILES notation for 1-ethyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]urea?
The canonical SMILES for 1-ethyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]urea is CCN(S)C(=O)Nc1nc2cccnc2nc1Nc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-ethyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]urea?
The InChIKey is XQKLKNWOCOXJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S/c1-5-25(30)19(26)24-18-17(23-16-12(22-18)7-6-8-20-16)21-11-9-13(27-2)15(29-4)14(10-11)28-3/h6-10,30H,5H2,1-4H3,(H,20,21,23)(H,22,24,26).
What are the key properties of 1-ethyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]urea?
1-ethyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]urea has a molecular weight of 430.49 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 87656985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).