cyclohexylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate

C15H21ClN2O2 — CID 62046991

IUPACcyclohexylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
SMILESCC(C)c1ncc(Cl)c(C(=O)OCC2CCCCC2)n1
InChIInChI=1S/C15H21ClN2O2/c1-10(2)14-17-8-12(16)13(18-14)15(19)20-9-11-6-4-3-5-7-11/h8,10-11H,3-7,9H2,1-2H3
InChIKeyYOGGEAICGVFVSM-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.99
Rot. Bonds4

About cyclohexylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate

cyclohexylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate (PubChem CID 62046991) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is cyclohexylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
PubChem CID62046991
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Namecyclohexylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
SMILESCC(C)c1ncc(Cl)c(C(=O)OCC2CCCCC2)n1
InChIInChI=1S/C15H21ClN2O2/c1-10(2)14-17-8-12(16)13(18-14)15(19)20-9-11-6-4-3-5-7-11/h8,10-11H,3-7,9H2,1-2H3
InChIKeyYOGGEAICGVFVSM-UHFFFAOYSA-N
XLogP3.99
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The IUPAC name of cyclohexylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate (CID 62046991) is cyclohexylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate.
What is the SMILES notation for cyclohexylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The canonical SMILES for cyclohexylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate is CC(C)c1ncc(Cl)c(C(=O)OCC2CCCCC2)n1.
What is the InChIKey of cyclohexylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The InChIKey is YOGGEAICGVFVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-10(2)14-17-8-12(16)13(18-14)15(19)20-9-11-6-4-3-5-7-11/h8,10-11H,3-7,9H2,1-2H3.
What are the key properties of cyclohexylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
cyclohexylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate has a molecular weight of 296.80 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 62046991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).