[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2,2,2-trichloroethyl)carbamic acid

C15H22Cl3N5O2 — CID 23027370

IUPAC[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2,2,2-trichloroethyl)carbamic acid
SMILESCN(C)c1ccnc(NC2CCC(N(CC(Cl)(Cl)Cl)C(=O)O)CC2)n1
InChIInChI=1S/C15H22Cl3N5O2/c1-22(2)12-7-8-19-13(21-12)20-10-3-5-11(6-4-10)23(14(24)25)9-15(16,17)18/h7-8,10-11H,3-6,9H2,1-2H3,(H,24,25)(H,19,20,21)
InChIKeyIZUINUUQWINPMT-UHFFFAOYSA-N
MW410.73 g/mol
LogP3.62
Rot. Bonds5

About [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2,2,2-trichloroethyl)carbamic acid

[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2,2,2-trichloroethyl)carbamic acid (PubChem CID 23027370) has the molecular formula C15H22Cl3N5O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2,2,2-trichloroethyl)carbamic acid.

Molecular Properties

Compound Name[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2,2,2-trichloroethyl)carbamic acid
PubChem CID23027370
Molecular FormulaC15H22Cl3N5O2
Molecular Weight410.73 g/mol
Exact Mass409.08
IUPAC Name[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2,2,2-trichloroethyl)carbamic acid
SMILESCN(C)c1ccnc(NC2CCC(N(CC(Cl)(Cl)Cl)C(=O)O)CC2)n1
InChIInChI=1S/C15H22Cl3N5O2/c1-22(2)12-7-8-19-13(21-12)20-10-3-5-11(6-4-10)23(14(24)25)9-15(16,17)18/h7-8,10-11H,3-6,9H2,1-2H3,(H,24,25)(H,19,20,21)
InChIKeyIZUINUUQWINPMT-UHFFFAOYSA-N
XLogP3.62
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.73
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2,2,2-trichloroethyl)carbamic acid?
The IUPAC name of [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2,2,2-trichloroethyl)carbamic acid (CID 23027370) is [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2,2,2-trichloroethyl)carbamic acid.
What is the SMILES notation for [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2,2,2-trichloroethyl)carbamic acid?
The canonical SMILES for [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2,2,2-trichloroethyl)carbamic acid is CN(C)c1ccnc(NC2CCC(N(CC(Cl)(Cl)Cl)C(=O)O)CC2)n1.
What is the InChIKey of [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2,2,2-trichloroethyl)carbamic acid?
The InChIKey is IZUINUUQWINPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl3N5O2/c1-22(2)12-7-8-19-13(21-12)20-10-3-5-11(6-4-10)23(14(24)25)9-15(16,17)18/h7-8,10-11H,3-6,9H2,1-2H3,(H,24,25)(H,19,20,21).
What are the key properties of [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2,2,2-trichloroethyl)carbamic acid?
[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2,2,2-trichloroethyl)carbamic acid has a molecular weight of 410.73 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-(2,2,2-trichloroethyl)carbamic acid is sourced from PubChem (CID 23027370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).