(3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate

C16H23ClN2O2 — CID 64731849

IUPAC(3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
SMILESCC1CC(C)CC(OC(=O)c2nc(C(C)C)ncc2Cl)C1
InChIInChI=1S/C16H23ClN2O2/c1-9(2)15-18-8-13(17)14(19-15)16(20)21-12-6-10(3)5-11(4)7-12/h8-12H,5-7H2,1-4H3
InChIKeyAUOXPKGLQQNZGX-UHFFFAOYSA-N
MW310.83 g/mol
LogP4.23
Rot. Bonds3

About (3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate

(3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate (PubChem CID 64731849) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
PubChem CID64731849
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name(3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
SMILESCC1CC(C)CC(OC(=O)c2nc(C(C)C)ncc2Cl)C1
InChIInChI=1S/C16H23ClN2O2/c1-9(2)15-18-8-13(17)14(19-15)16(20)21-12-6-10(3)5-11(4)7-12/h8-12H,5-7H2,1-4H3
InChIKeyAUOXPKGLQQNZGX-UHFFFAOYSA-N
XLogP4.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The IUPAC name of (3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate (CID 64731849) is (3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate.
What is the SMILES notation for (3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The canonical SMILES for (3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate is CC1CC(C)CC(OC(=O)c2nc(C(C)C)ncc2Cl)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The InChIKey is AUOXPKGLQQNZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-9(2)15-18-8-13(17)14(19-15)16(20)21-12-6-10(3)5-11(4)7-12/h8-12H,5-7H2,1-4H3.
What are the key properties of (3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
(3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate has a molecular weight of 310.83 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 64731849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).