[4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol

C19H20ClN5OS — CID 170011866

IUPAC[4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol
SMILESCN(C)Sc1ccccc1Nc1nc(Nc2ccc(CO)cc2)ncc1Cl
InChIInChI=1S/C19H20ClN5OS/c1-25(2)27-17-6-4-3-5-16(17)23-18-15(20)11-21-19(24-18)22-14-9-7-13(12-26)8-10-14/h3-11,26H,12H2,1-2H3,(H2,21,22,23,24)
InChIKeyFAYQPUHJKHCWQR-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.68
Rot. Bonds7

About [4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol

[4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol (PubChem CID 170011866) has the molecular formula C19H20ClN5OS and a molecular weight of 401.92 g/mol. Its IUPAC name is [4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol
PubChem CID170011866
Molecular FormulaC19H20ClN5OS
Molecular Weight401.92 g/mol
Exact Mass401.11
IUPAC Name[4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol
SMILESCN(C)Sc1ccccc1Nc1nc(Nc2ccc(CO)cc2)ncc1Cl
InChIInChI=1S/C19H20ClN5OS/c1-25(2)27-17-6-4-3-5-16(17)23-18-15(20)11-21-19(24-18)22-14-9-7-13(12-26)8-10-14/h3-11,26H,12H2,1-2H3,(H2,21,22,23,24)
InChIKeyFAYQPUHJKHCWQR-UHFFFAOYSA-N
XLogP4.68
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-N-[2-(dimethylaminosulfanyl)phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 155582828
5-chloro-4-N-(2-methylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 155665811
5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
CID 143003286
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 166150113
N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide
CID 118967160
5-chloro-4-N-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 71458913
2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 169085861
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid
CID 168953985
N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 164621159
2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide
CID 172857647

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol?
The IUPAC name of [4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol (CID 170011866) is [4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol.
What is the SMILES notation for [4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol?
The canonical SMILES for [4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol is CN(C)Sc1ccccc1Nc1nc(Nc2ccc(CO)cc2)ncc1Cl.
What is the InChIKey of [4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol?
The InChIKey is FAYQPUHJKHCWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5OS/c1-25(2)27-17-6-4-3-5-16(17)23-18-15(20)11-21-19(24-18)22-14-9-7-13(12-26)8-10-14/h3-11,26H,12H2,1-2H3,(H2,21,22,23,24).
What are the key properties of [4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol?
[4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol has a molecular weight of 401.92 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol is sourced from PubChem (CID 170011866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).