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

C19H19F2N5O5S — CID 66953317

IUPAC5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
SMILESCOc1cc(Nc2ncc(F)c(Nc3cc(F)ccc3NS(=O)O)n2)cc(OC)c1OC
InChIInChI=1S/C19H19F2N5O5S/c1-29-15-7-11(8-16(30-2)17(15)31-3)23-19-22-9-12(21)18(25-19)24-14-6-10(20)4-5-13(14)26-32(27)28/h4-9,26H,1-3H3,(H,27,28)(H2,22,23,24,25)
InChIKeyAZLLDQRYMPYZAL-UHFFFAOYSA-N
MW467.45 g/mol
LogP3.82
Rot. Bonds9

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

5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine (PubChem CID 66953317) has the molecular formula C19H19F2N5O5S and a molecular weight of 467.45 g/mol. Its IUPAC name is 5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine.

Molecular Properties

Compound Name5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
PubChem CID66953317
Molecular FormulaC19H19F2N5O5S
Molecular Weight467.45 g/mol
Exact Mass467.11
IUPAC Name5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
SMILESCOc1cc(Nc2ncc(F)c(Nc3cc(F)ccc3NS(=O)O)n2)cc(OC)c1OC
InChIInChI=1S/C19H19F2N5O5S/c1-29-15-7-11(8-16(30-2)17(15)31-3)23-19-22-9-12(21)18(25-19)24-14-6-10(20)4-5-13(14)26-32(27)28/h4-9,26H,1-3H3,(H,27,28)(H2,22,23,24,25)
InChIKeyAZLLDQRYMPYZAL-UHFFFAOYSA-N
XLogP3.82
TPSA126.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953198
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
4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58236299
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-[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
5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 66953456
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one
CID 143265872
6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one
CID 69176135
sodium;8-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3,3,9-trimethyl-2-oxa-7-aza-5-azanidabicyclo[4.4.0]deca-1(6),7,9-trien-4-one;phosphoric acid
CID 175869528

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine?
The IUPAC name of 5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine (CID 66953317) is 5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine.
What is the SMILES notation for 5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine?
The canonical SMILES for 5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine is COc1cc(Nc2ncc(F)c(Nc3cc(F)ccc3NS(=O)O)n2)cc(OC)c1OC.
What is the InChIKey of 5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine?
The InChIKey is AZLLDQRYMPYZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O5S/c1-29-15-7-11(8-16(30-2)17(15)31-3)23-19-22-9-12(21)18(25-19)24-14-6-10(20)4-5-13(14)26-32(27)28/h4-9,26H,1-3H3,(H,27,28)(H2,22,23,24,25).
What are the key properties of 5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine?
5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine has a molecular weight of 467.45 g/mol, XLogP of 3.82, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine is sourced from PubChem (CID 66953317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).