2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide

C21H28ClN5O2 — CID 23026820

IUPAC2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide
SMILESCc1cnc(NC2CCC(NC(=O)C(O)c3ccc(Cl)cc3)CC2)nc1N(C)C
InChIInChI=1S/C21H28ClN5O2/c1-13-12-23-21(26-19(13)27(2)3)25-17-10-8-16(9-11-17)24-20(29)18(28)14-4-6-15(22)7-5-14/h4-7,12,16-18,28H,8-11H2,1-3H3,(H,24,29)(H,23,25,26)
InChIKeyQUEINZACQYJDRC-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.08
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide

2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide (PubChem CID 23026820) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide
PubChem CID23026820
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide
SMILESCc1cnc(NC2CCC(NC(=O)C(O)c3ccc(Cl)cc3)CC2)nc1N(C)C
InChIInChI=1S/C21H28ClN5O2/c1-13-12-23-21(26-19(13)27(2)3)25-17-10-8-16(9-11-17)24-20(29)18(28)14-4-6-15(22)7-5-14/h4-7,12,16-18,28H,8-11H2,1-3H3,(H,24,29)(H,23,25,26)
InChIKeyQUEINZACQYJDRC-UHFFFAOYSA-N
XLogP3.08
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide (CID 23026820) is 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide is Cc1cnc(NC2CCC(NC(=O)C(O)c3ccc(Cl)cc3)CC2)nc1N(C)C.
What is the InChIKey of 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide?
The InChIKey is QUEINZACQYJDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-13-12-23-21(26-19(13)27(2)3)25-17-10-8-16(9-11-17)24-20(29)18(28)14-4-6-15(22)7-5-14/h4-7,12,16-18,28H,8-11H2,1-3H3,(H,24,29)(H,23,25,26).
What are the key properties of 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide?
2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide has a molecular weight of 417.94 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide is sourced from PubChem (CID 23026820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).