4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine

C17H21ClFN5O2S — CID 164612270

IUPAC4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(NC2CCC(N)CC2)n1
InChIInChI=1S/C17H21ClFN5O2S/c1-27(25,26)17-23-15(21-11-4-2-10(20)3-5-11)9-16(24-17)22-12-6-7-14(19)13(18)8-12/h6-11H,2-5,20H2,1H3,(H2,21,22,23,24)
InChIKeyVQIDLULUUJXONV-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.10
Rot. Bonds5

About 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine

4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine (PubChem CID 164612270) has the molecular formula C17H21ClFN5O2S and a molecular weight of 413.91 g/mol. Its IUPAC name is 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine
PubChem CID164612270
Molecular FormulaC17H21ClFN5O2S
Molecular Weight413.91 g/mol
Exact Mass413.11
IUPAC Name4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(NC2CCC(N)CC2)n1
InChIInChI=1S/C17H21ClFN5O2S/c1-27(25,26)17-23-15(21-11-4-2-10(20)3-5-11)9-16(24-17)22-12-6-7-14(19)13(18)8-12/h6-11H,2-5,20H2,1H3,(H2,21,22,23,24)
InChIKeyVQIDLULUUJXONV-UHFFFAOYSA-N
XLogP3.10
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine (CID 164612270) is 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine is CS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(NC2CCC(N)CC2)n1.
What is the InChIKey of 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine?
The InChIKey is VQIDLULUUJXONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O2S/c1-27(25,26)17-23-15(21-11-4-2-10(20)3-5-11)9-16(24-17)22-12-6-7-14(19)13(18)8-12/h6-11H,2-5,20H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine?
4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine has a molecular weight of 413.91 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine is sourced from PubChem (CID 164612270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).