2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C19H26ClN5O2S — CID 171775485

IUPAC2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(NC2CCC(N)CC2)ncc1Cl
InChIInChI=1S/C19H26ClN5O2S/c1-12(2)28(26,27)17-6-4-3-5-16(17)24-18-15(20)11-22-19(25-18)23-14-9-7-13(21)8-10-14/h3-6,11-14H,7-10,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyXTJMYSNGUDZWQE-UHFFFAOYSA-N
MW423.97 g/mol
LogP3.74
Rot. Bonds6

About 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 171775485) has the molecular formula C19H26ClN5O2S and a molecular weight of 423.97 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID171775485
Molecular FormulaC19H26ClN5O2S
Molecular Weight423.97 g/mol
Exact Mass423.15
IUPAC Name2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(NC2CCC(N)CC2)ncc1Cl
InChIInChI=1S/C19H26ClN5O2S/c1-12(2)28(26,27)17-6-4-3-5-16(17)24-18-15(20)11-22-19(25-18)23-14-9-7-13(21)8-10-14/h3-6,11-14H,7-10,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyXTJMYSNGUDZWQE-UHFFFAOYSA-N
XLogP3.74
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 171775485) is 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(NC2CCC(N)CC2)ncc1Cl.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is XTJMYSNGUDZWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O2S/c1-12(2)28(26,27)17-6-4-3-5-16(17)24-18-15(20)11-22-19(25-18)23-14-9-7-13(21)8-10-14/h3-6,11-14H,7-10,21H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 423.97 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 171775485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).