2-N-[5-[2-(benzylamino)ethyl]-2-ethylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine

C30H34ClN5S — CID 145170267

IUPAC2-N-[5-[2-(benzylamino)ethyl]-2-ethylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine
SMILESCCc1ccc(CCNCc2ccccc2)cc1Nc1ncc(Cl)c(Nc2ccccc2SC(C)C)n1
InChIInChI=1S/C30H34ClN5S/c1-4-24-15-14-22(16-17-32-19-23-10-6-5-7-11-23)18-27(24)35-30-33-20-25(31)29(36-30)34-26-12-8-9-13-28(26)37-21(2)3/h5-15,18,20-21,32H,4,16-17,19H2,1-3H3,(H2,33,34,35,36)
InChIKeyZUIPTBOWOSMVGK-UHFFFAOYSA-N
MW532.16 g/mol
LogP8.01
Rot. Bonds12

About 2-N-[5-[2-(benzylamino)ethyl]-2-ethylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine

2-N-[5-[2-(benzylamino)ethyl]-2-ethylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine (PubChem CID 145170267) has the molecular formula C30H34ClN5S and a molecular weight of 532.16 g/mol. Its IUPAC name is 2-N-[5-[2-(benzylamino)ethyl]-2-ethylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[5-[2-(benzylamino)ethyl]-2-ethylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine
PubChem CID145170267
Molecular FormulaC30H34ClN5S
Molecular Weight532.16 g/mol
Exact Mass531.22
IUPAC Name2-N-[5-[2-(benzylamino)ethyl]-2-ethylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine
SMILESCCc1ccc(CCNCc2ccccc2)cc1Nc1ncc(Cl)c(Nc2ccccc2SC(C)C)n1
InChIInChI=1S/C30H34ClN5S/c1-4-24-15-14-22(16-17-32-19-23-10-6-5-7-11-23)18-27(24)35-30-33-20-25(31)29(36-30)34-26-12-8-9-13-28(26)37-21(2)3/h5-15,18,20-21,32H,4,16-17,19H2,1-3H3,(H2,33,34,35,36)
InChIKeyZUIPTBOWOSMVGK-UHFFFAOYSA-N
XLogP8.01
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.16
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 160600986
3-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-6-methyl-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
CID 165400699
5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449931
2-N-benzyl-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 156501683
2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 145170237
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide
CID 90330992
[4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol
CID 170011866
5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
CID 143003191
N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide
CID 118967160
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(2-ethylphenyl)pyrimidine-2,4-diamine
CID 112901390
2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide
CID 134449957
N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide
CID 166148723

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-[2-(benzylamino)ethyl]-2-ethylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[5-[2-(benzylamino)ethyl]-2-ethylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine (CID 145170267) is 2-N-[5-[2-(benzylamino)ethyl]-2-ethylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[5-[2-(benzylamino)ethyl]-2-ethylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[5-[2-(benzylamino)ethyl]-2-ethylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine is CCc1ccc(CCNCc2ccccc2)cc1Nc1ncc(Cl)c(Nc2ccccc2SC(C)C)n1.
What is the InChIKey of 2-N-[5-[2-(benzylamino)ethyl]-2-ethylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine?
The InChIKey is ZUIPTBOWOSMVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5S/c1-4-24-15-14-22(16-17-32-19-23-10-6-5-7-11-23)18-27(24)35-30-33-20-25(31)29(36-30)34-26-12-8-9-13-28(26)37-21(2)3/h5-15,18,20-21,32H,4,16-17,19H2,1-3H3,(H2,33,34,35,36).
What are the key properties of 2-N-[5-[2-(benzylamino)ethyl]-2-ethylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine?
2-N-[5-[2-(benzylamino)ethyl]-2-ethylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine has a molecular weight of 532.16 g/mol, XLogP of 8.01, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-[2-(benzylamino)ethyl]-2-ethylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 145170267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).