5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine

C20H23N5O5S — CID 66953463

IUPAC5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccccc3NS(=O)O)n2)cc(OC)c1OC
InChIInChI=1S/C20H23N5O5S/c1-12-11-21-20(22-13-9-16(28-2)18(30-4)17(10-13)29-3)24-19(12)23-14-7-5-6-8-15(14)25-31(26)27/h5-11,25H,1-4H3,(H,26,27)(H2,21,22,23,24)
InChIKeyRROUYRKFBYYDHH-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.85
Rot. Bonds9

About 5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine

5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine (PubChem CID 66953463) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is 5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine.

Molecular Properties

Compound Name5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
PubChem CID66953463
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccccc3NS(=O)O)n2)cc(OC)c1OC
InChIInChI=1S/C20H23N5O5S/c1-12-11-21-20(22-13-9-16(28-2)18(30-4)17(10-13)29-3)24-19(12)23-14-7-5-6-8-15(14)25-31(26)27/h5-11,25H,1-4H3,(H,26,27)(H2,21,22,23,24)
InChIKeyRROUYRKFBYYDHH-UHFFFAOYSA-N
XLogP3.85
TPSA126.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine?
The IUPAC name of 5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine (CID 66953463) is 5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine.
What is the SMILES notation for 5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine?
The canonical SMILES for 5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine is COc1cc(Nc2ncc(C)c(Nc3ccccc3NS(=O)O)n2)cc(OC)c1OC.
What is the InChIKey of 5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine?
The InChIKey is RROUYRKFBYYDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-12-11-21-20(22-13-9-16(28-2)18(30-4)17(10-13)29-3)24-19(12)23-14-7-5-6-8-15(14)25-31(26)27/h5-11,25H,1-4H3,(H,26,27)(H2,21,22,23,24).
What are the key properties of 5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine?
5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine has a molecular weight of 445.50 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine is sourced from PubChem (CID 66953463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).