5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine

C20H22ClN5O2S — CID 143003191

IUPAC5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
SMILESCCOc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3SNC)n2)c1
InChIInChI=1S/C20H22ClN5O2S/c1-4-28-13-9-10-17(27-3)16(11-13)25-20-23-12-14(21)19(26-20)24-15-7-5-6-8-18(15)29-22-2/h5-12,22H,4H2,1-3H3,(H2,23,24,25,26)
InChIKeyFKHZBLIMSWASET-UHFFFAOYSA-N
MW431.95 g/mol
LogP5.25
Rot. Bonds9

About 5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 143003191) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is 5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
PubChem CID143003191
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC Name5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
SMILESCCOc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3SNC)n2)c1
InChIInChI=1S/C20H22ClN5O2S/c1-4-28-13-9-10-17(27-3)16(11-13)25-20-23-12-14(21)19(26-20)24-15-7-5-6-8-18(15)29-22-2/h5-12,22H,4H2,1-3H3,(H2,23,24,25,26)
InChIKeyFKHZBLIMSWASET-UHFFFAOYSA-N
XLogP5.25
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.95
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
CID 143003186
5-chloro-4-N-[4-methoxy-2-(methylamino)phenyl]-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 67962528
5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 143003172
1-[2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]phenyl]ethanol
CID 118601808
2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
CID 58235519
4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 58235875
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine
CID 143003171
2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid
CID 130296059
N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 159594881
[3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate
CID 175226350
2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
CID 143003263

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine (CID 143003191) is 5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine is CCOc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3SNC)n2)c1.
What is the InChIKey of 5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is FKHZBLIMSWASET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-4-28-13-9-10-17(27-3)16(11-13)25-20-23-12-14(21)19(26-20)24-15-7-5-6-8-18(15)29-22-2/h5-12,22H,4H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 431.95 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143003191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).