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

C20H29N5O2S — CID 177378166

IUPAC2-N-(4-aminocyclohexyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(NC2CCC(N)CC2)nc1Nc1ccccc1S(=O)(=O)C(C)C
InChIInChI=1S/C20H29N5O2S/c1-13(2)28(26,27)18-7-5-4-6-17(18)24-19-14(3)12-22-20(25-19)23-16-10-8-15(21)9-11-16/h4-7,12-13,15-16H,8-11,21H2,1-3H3,(H2,22,23,24,25)
InChIKeyGQJZTXZUMDQJFW-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.39
Rot. Bonds6

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

2-N-(4-aminocyclohexyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 177378166) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID177378166
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name2-N-(4-aminocyclohexyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(NC2CCC(N)CC2)nc1Nc1ccccc1S(=O)(=O)C(C)C
InChIInChI=1S/C20H29N5O2S/c1-13(2)28(26,27)18-7-5-4-6-17(18)24-19-14(3)12-22-20(25-19)23-16-10-8-15(21)9-11-16/h4-7,12-13,15-16H,8-11,21H2,1-3H3,(H2,22,23,24,25)
InChIKeyGQJZTXZUMDQJFW-UHFFFAOYSA-N
XLogP3.39
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.39
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-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 177378166) is 2-N-(4-aminocyclohexyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cnc(NC2CCC(N)CC2)nc1Nc1ccccc1S(=O)(=O)C(C)C.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is GQJZTXZUMDQJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-13(2)28(26,27)18-7-5-4-6-17(18)24-19-14(3)12-22-20(25-19)23-16-10-8-15(21)9-11-16/h4-7,12-13,15-16H,8-11,21H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 2-N-(4-aminocyclohexyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
2-N-(4-aminocyclohexyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 403.55 g/mol, XLogP of 3.39, 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-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 177378166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).