6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine

C20H21ClN4O3S — CID 151725851

IUPAC6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1-c1cc(NCCOc2ccc(S(C)(=O)=O)cc2)nc(N)n1
InChIInChI=1S/C20H21ClN4O3S/c1-13-16(4-3-5-17(13)21)18-12-19(25-20(22)24-18)23-10-11-28-14-6-8-15(9-7-14)29(2,26)27/h3-9,12H,10-11H2,1-2H3,(H3,22,23,24,25)
InChIKeyRJOBGHNKHCQEGV-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.58
Rot. Bonds7

About 6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine

6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine (PubChem CID 151725851) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine
PubChem CID151725851
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1-c1cc(NCCOc2ccc(S(C)(=O)=O)cc2)nc(N)n1
InChIInChI=1S/C20H21ClN4O3S/c1-13-16(4-3-5-17(13)21)18-12-19(25-20(22)24-18)23-10-11-28-14-6-8-15(9-7-14)29(2,26)27/h3-9,12H,10-11H2,1-2H3,(H3,22,23,24,25)
InChIKeyRJOBGHNKHCQEGV-UHFFFAOYSA-N
XLogP3.58
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine
CID 130209364
N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide
CID 118568110
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide
CID 118559397
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide
CID 118559448
2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid
CID 118559418
4-N-(3-aminopropyl)-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118567875
4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118559559
6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine
CID 158404237
5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol
CID 118559241
4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 174851715
4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethoxy]benzonitrile;4-[3-[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]propyl]benzonitrile;4-(2,3-dimethylphenyl)-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-2-amine;4-(2,3-dimethylphenyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine;4-(2,3-dimethylphenyl)-6-(3-pyridin-4-ylpropyl)pyrimidin-2-amine
CID 158949673
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide
CID 118559339

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine (CID 151725851) is 6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine is Cc1c(Cl)cccc1-c1cc(NCCOc2ccc(S(C)(=O)=O)cc2)nc(N)n1.
What is the InChIKey of 6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine?
The InChIKey is RJOBGHNKHCQEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-13-16(4-3-5-17(13)21)18-12-19(25-20(22)24-18)23-10-11-28-14-6-8-15(9-7-14)29(2,26)27/h3-9,12H,10-11H2,1-2H3,(H3,22,23,24,25).
What are the key properties of 6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine?
6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine has a molecular weight of 432.93 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 151725851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).