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

C19H21ClN6O2S — CID 118559246

IUPAC6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)amino]ethyl]pyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1-c1cc(NCCNc2ccc(S(C)(=O)=O)nc2)nc(N)n1
InChIInChI=1S/C19H21ClN6O2S/c1-12-14(4-3-5-15(12)20)16-10-17(26-19(21)25-16)23-9-8-22-13-6-7-18(24-11-13)29(2,27)28/h3-7,10-11,22H,8-9H2,1-2H3,(H3,21,23,25,26)
InChIKeyPNJVUQJEPAIJQN-UHFFFAOYSA-N
MW432.94 g/mol
LogP3.01
Rot. Bonds7

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

6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)amino]ethyl]pyrimidine-2,4-diamine (PubChem CID 118559246) has the molecular formula C19H21ClN6O2S and a molecular weight of 432.94 g/mol. Its IUPAC name is 6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)amino]ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)amino]ethyl]pyrimidine-2,4-diamine
PubChem CID118559246
Molecular FormulaC19H21ClN6O2S
Molecular Weight432.94 g/mol
Exact Mass432.11
IUPAC Name6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)amino]ethyl]pyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1-c1cc(NCCNc2ccc(S(C)(=O)=O)nc2)nc(N)n1
InChIInChI=1S/C19H21ClN6O2S/c1-12-14(4-3-5-15(12)20)16-10-17(26-19(21)25-16)23-9-8-22-13-6-7-18(24-11-13)29(2,27)28/h3-7,10-11,22H,8-9H2,1-2H3,(H3,21,23,25,26)
InChIKeyPNJVUQJEPAIJQN-UHFFFAOYSA-N
XLogP3.01
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.94
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)amino]ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)amino]ethyl]pyrimidine-2,4-diamine (CID 118559246) is 6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)amino]ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)amino]ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)amino]ethyl]pyrimidine-2,4-diamine is Cc1c(Cl)cccc1-c1cc(NCCNc2ccc(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)amino]ethyl]pyrimidine-2,4-diamine?
The InChIKey is PNJVUQJEPAIJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2S/c1-12-14(4-3-5-15(12)20)16-10-17(26-19(21)25-16)23-9-8-22-13-6-7-18(24-11-13)29(2,27)28/h3-7,10-11,22H,8-9H2,1-2H3,(H3,21,23,25,26).
What are the key properties of 6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)amino]ethyl]pyrimidine-2,4-diamine?
6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)amino]ethyl]pyrimidine-2,4-diamine has a molecular weight of 432.94 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 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)amino]ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118559246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).