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

C19H20ClN5O3S — CID 130209364

IUPAC6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1-c1cc(NCCOc2ccc(S(C)(=O)=O)nc2)nc(N)n1
InChIInChI=1S/C19H20ClN5O3S/c1-12-14(4-3-5-15(12)20)16-10-17(25-19(21)24-16)22-8-9-28-13-6-7-18(23-11-13)29(2,26)27/h3-7,10-11H,8-9H2,1-2H3,(H3,21,22,24,25)
InChIKeyKEKQHMFEBXLOLW-UHFFFAOYSA-N
MW433.92 g/mol
LogP2.98
Rot. Bonds7

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

6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine (PubChem CID 130209364) has the molecular formula C19H20ClN5O3S and a molecular weight of 433.92 g/mol. Its IUPAC name is 6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine
PubChem CID130209364
Molecular FormulaC19H20ClN5O3S
Molecular Weight433.92 g/mol
Exact Mass433.10
IUPAC Name6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1-c1cc(NCCOc2ccc(S(C)(=O)=O)nc2)nc(N)n1
InChIInChI=1S/C19H20ClN5O3S/c1-12-14(4-3-5-15(12)20)16-10-17(25-19(21)24-16)22-8-9-28-13-6-7-18(23-11-13)29(2,26)27/h3-7,10-11H,8-9H2,1-2H3,(H3,21,22,24,25)
InChIKeyKEKQHMFEBXLOLW-UHFFFAOYSA-N
XLogP2.98
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine
CID 151725851
N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide
CID 118568110
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
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide
CID 118559397
6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine
CID 118568224
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide
CID 118559448
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-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide
CID 118559339
3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 118559286

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine (CID 130209364) is 6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine is Cc1c(Cl)cccc1-c1cc(NCCOc2ccc(S(C)(=O)=O)nc2)nc(N)n1.
What is the InChIKey of 6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine?
The InChIKey is KEKQHMFEBXLOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3S/c1-12-14(4-3-5-15(12)20)16-10-17(25-19(21)24-16)22-8-9-28-13-6-7-18(23-11-13)29(2,26)27/h3-7,10-11H,8-9H2,1-2H3,(H3,21,22,24,25).
What are the key properties of 6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine?
6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine has a molecular weight of 433.92 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 130209364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).