1-(1,2-dimethylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea

C15H21F3N4O2 — CID 154851861

IUPAC1-(1,2-dimethylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea
SMILESCC1CCCCC1(C)NC(=O)Nc1ccnc(OCC(F)(F)F)n1
InChIInChI=1S/C15H21F3N4O2/c1-10-5-3-4-7-14(10,2)22-12(23)20-11-6-8-19-13(21-11)24-9-15(16,17)18/h6,8,10H,3-5,7,9H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyPIIJBXUANCVCIP-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.51
Rot. Bonds4

About 1-(1,2-dimethylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea

1-(1,2-dimethylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea (PubChem CID 154851861) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-(1,2-dimethylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(1,2-dimethylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea
PubChem CID154851861
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name1-(1,2-dimethylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea
SMILESCC1CCCCC1(C)NC(=O)Nc1ccnc(OCC(F)(F)F)n1
InChIInChI=1S/C15H21F3N4O2/c1-10-5-3-4-7-14(10,2)22-12(23)20-11-6-8-19-13(21-11)24-9-15(16,17)18/h6,8,10H,3-5,7,9H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyPIIJBXUANCVCIP-UHFFFAOYSA-N
XLogP3.51
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea?
The IUPAC name of 1-(1,2-dimethylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea (CID 154851861) is 1-(1,2-dimethylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(1,2-dimethylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea?
The canonical SMILES for 1-(1,2-dimethylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea is CC1CCCCC1(C)NC(=O)Nc1ccnc(OCC(F)(F)F)n1.
What is the InChIKey of 1-(1,2-dimethylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea?
The InChIKey is PIIJBXUANCVCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-10-5-3-4-7-14(10,2)22-12(23)20-11-6-8-19-13(21-11)24-9-15(16,17)18/h6,8,10H,3-5,7,9H2,1-2H3,(H2,19,20,21,22,23).
What are the key properties of 1-(1,2-dimethylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea?
1-(1,2-dimethylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea has a molecular weight of 346.35 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea is sourced from PubChem (CID 154851861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).