5-[3-chloro-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine

C20H22ClN5O2S — CID 11430392

IUPAC5-[3-chloro-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C20H22ClN5O2S/c1-3-16-18(19(22)26-20(23)25-16)13-6-9-17(15(21)10-13)24-11-12-4-7-14(8-5-12)29(2,27)28/h4-10,24H,3,11H2,1-2H3,(H4,22,23,25,26)
InChIKeyPBINSYAGPJRURP-UHFFFAOYSA-N
MW431.95 g/mol
LogP3.54
Rot. Bonds6

About 5-[3-chloro-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine

5-[3-chloro-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 11430392) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is 5-[3-chloro-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-chloro-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID11430392
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC Name5-[3-chloro-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C20H22ClN5O2S/c1-3-16-18(19(22)26-20(23)25-16)13-6-9-17(15(21)10-13)24-11-12-4-7-14(8-5-12)29(2,27)28/h4-10,24H,3,11H2,1-2H3,(H4,22,23,25,26)
InChIKeyPBINSYAGPJRURP-UHFFFAOYSA-N
XLogP3.54
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-chloro-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine (CID 11430392) is 5-[3-chloro-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-chloro-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-chloro-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)c(Cl)c1.
What is the InChIKey of 5-[3-chloro-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is PBINSYAGPJRURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-3-16-18(19(22)26-20(23)25-16)13-6-9-17(15(21)10-13)24-11-12-4-7-14(8-5-12)29(2,27)28/h4-10,24H,3,11H2,1-2H3,(H4,22,23,25,26).
What are the key properties of 5-[3-chloro-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
5-[3-chloro-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 431.95 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 11430392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).