5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine

C17H15FN5O3S- — CID 66953456

IUPAC5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine
SMILESCOc1ccc(Nc2ncc(F)c(Nc3ccccc3NS(=O)[O-])n2)cc1
InChIInChI=1S/C17H16FN5O3S/c1-26-12-8-6-11(7-9-12)20-17-19-10-13(18)16(22-17)21-14-4-2-3-5-15(14)23-27(24)25/h2-10,23H,1H3,(H,24,25)(H2,19,20,21,22)/p-1
InChIKeySWRNQSSNSRWDDI-UHFFFAOYSA-M
MW388.40 g/mol
LogP3.32
Rot. Bonds7

About 5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine

5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine (PubChem CID 66953456) has the molecular formula C17H15FN5O3S- and a molecular weight of 388.40 g/mol. Its IUPAC name is 5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine
PubChem CID66953456
Molecular FormulaC17H15FN5O3S-
Molecular Weight388.40 g/mol
Exact Mass388.09
IUPAC Name5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine
SMILESCOc1ccc(Nc2ncc(F)c(Nc3ccccc3NS(=O)[O-])n2)cc1
InChIInChI=1S/C17H16FN5O3S/c1-26-12-8-6-11(7-9-12)20-17-19-10-13(18)16(22-17)21-14-4-2-3-5-15(14)23-27(24)25/h2-10,23H,1H3,(H,24,25)(H2,19,20,21,22)/p-1
InChIKeySWRNQSSNSRWDDI-UHFFFAOYSA-M
XLogP3.32
TPSA111.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 163212180
5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953198
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-(2-propylphenyl)pyrimidine-2,4-diamine
CID 156742595
2-N,4-N-bis[4-(dimethylamino)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060718
N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953317
4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
CID 56587966
5-fluoro-4-N-(2-methoxyphenyl)-2-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 17311136
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine?
The IUPAC name of 5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine (CID 66953456) is 5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine.
What is the SMILES notation for 5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine?
The canonical SMILES for 5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine is COc1ccc(Nc2ncc(F)c(Nc3ccccc3NS(=O)[O-])n2)cc1.
What is the InChIKey of 5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine?
The InChIKey is SWRNQSSNSRWDDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16FN5O3S/c1-26-12-8-6-11(7-9-12)20-17-19-10-13(18)16(22-17)21-14-4-2-3-5-15(14)23-27(24)25/h2-10,23H,1H3,(H,24,25)(H2,19,20,21,22)/p-1.
What are the key properties of 5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine?
5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine has a molecular weight of 388.40 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine is sourced from PubChem (CID 66953456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).