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

C20H22FN5O6S — CID 66953198

IUPAC5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
SMILESCOc1ccc(NS(=O)O)c(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1
InChIInChI=1S/C20H22FN5O6S/c1-29-12-5-6-14(26-33(27)28)15(9-12)24-19-13(21)10-22-20(25-19)23-11-7-16(30-2)18(32-4)17(8-11)31-3/h5-10,26H,1-4H3,(H,27,28)(H2,22,23,24,25)
InChIKeyNQHDYXFMDQITJT-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.69
Rot. Bonds10

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

5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine (PubChem CID 66953198) has the molecular formula C20H22FN5O6S and a molecular weight of 479.49 g/mol. Its IUPAC name is 5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine.

Molecular Properties

Compound Name5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
PubChem CID66953198
Molecular FormulaC20H22FN5O6S
Molecular Weight479.49 g/mol
Exact Mass479.13
IUPAC Name5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
SMILESCOc1ccc(NS(=O)O)c(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1
InChIInChI=1S/C20H22FN5O6S/c1-29-12-5-6-14(26-33(27)28)15(9-12)24-19-13(21)10-22-20(25-19)23-11-7-16(30-2)18(32-4)17(8-11)31-3/h5-10,26H,1-4H3,(H,27,28)(H2,22,23,24,25)
InChIKeyNQHDYXFMDQITJT-UHFFFAOYSA-N
XLogP3.69
TPSA136.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953317
5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953463
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 66953456
4-N-(2,4-dimethoxyphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80736524
4-N-(2,5-dimethoxyphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80767862
7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one
CID 123665831
4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58236299
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58123153
[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphite
CID 134377958
methyl 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate
CID 67286108

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine?
The IUPAC name of 5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine (CID 66953198) is 5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine.
What is the SMILES notation for 5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine?
The canonical SMILES for 5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine is COc1ccc(NS(=O)O)c(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1.
What is the InChIKey of 5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine?
The InChIKey is NQHDYXFMDQITJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O6S/c1-29-12-5-6-14(26-33(27)28)15(9-12)24-19-13(21)10-22-20(25-19)23-11-7-16(30-2)18(32-4)17(8-11)31-3/h5-10,26H,1-4H3,(H,27,28)(H2,22,23,24,25).
What are the key properties of 5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine?
5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine has a molecular weight of 479.49 g/mol, XLogP of 3.69, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine is sourced from PubChem (CID 66953198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).