cyclohexyl 4-(oxolan-2-yl)pyrimidine-5-carboxylate;methyl 4-phenylpyrimidine-5-carboxylate

C27H30N4O5 — CID 161467483

IUPACcyclohexyl 4-(oxolan-2-yl)pyrimidine-5-carboxylate;methyl 4-phenylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1-c1ccccc1.O=C(OC1CCCCC1)c1cncnc1C1CCCO1
InChIInChI=1S/C15H20N2O3.C12H10N2O2/c18-15(20-11-5-2-1-3-6-11)12-9-16-10-17-14(12)13-7-4-8-19-13;1-16-12(15)10-7-13-8-14-11(10)9-5-3-2-4-6-9/h9-11,13H,1-8H2;2-8H,1H3
InChIKeyWCQCFLDLVBPQMS-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.75
Rot. Bonds5

About cyclohexyl 4-(oxolan-2-yl)pyrimidine-5-carboxylate;methyl 4-phenylpyrimidine-5-carboxylate

cyclohexyl 4-(oxolan-2-yl)pyrimidine-5-carboxylate;methyl 4-phenylpyrimidine-5-carboxylate (PubChem CID 161467483) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is cyclohexyl 4-(oxolan-2-yl)pyrimidine-5-carboxylate;methyl 4-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-(oxolan-2-yl)pyrimidine-5-carboxylate;methyl 4-phenylpyrimidine-5-carboxylate
PubChem CID161467483
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Namecyclohexyl 4-(oxolan-2-yl)pyrimidine-5-carboxylate;methyl 4-phenylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1-c1ccccc1.O=C(OC1CCCCC1)c1cncnc1C1CCCO1
InChIInChI=1S/C15H20N2O3.C12H10N2O2/c18-15(20-11-5-2-1-3-6-11)12-9-16-10-17-14(12)13-7-4-8-19-13;1-16-12(15)10-7-13-8-14-11(10)9-5-3-2-4-6-9/h9-11,13H,1-8H2;2-8H,1H3
InChIKeyWCQCFLDLVBPQMS-UHFFFAOYSA-N
XLogP4.75
TPSA113.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(oxolan-2-yl)pyrimidine-5-carboxylate;methyl 4-phenylpyrimidine-5-carboxylate?
The IUPAC name of cyclohexyl 4-(oxolan-2-yl)pyrimidine-5-carboxylate;methyl 4-phenylpyrimidine-5-carboxylate (CID 161467483) is cyclohexyl 4-(oxolan-2-yl)pyrimidine-5-carboxylate;methyl 4-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexyl 4-(oxolan-2-yl)pyrimidine-5-carboxylate;methyl 4-phenylpyrimidine-5-carboxylate?
The canonical SMILES for cyclohexyl 4-(oxolan-2-yl)pyrimidine-5-carboxylate;methyl 4-phenylpyrimidine-5-carboxylate is COC(=O)c1cncnc1-c1ccccc1.O=C(OC1CCCCC1)c1cncnc1C1CCCO1.
What is the InChIKey of cyclohexyl 4-(oxolan-2-yl)pyrimidine-5-carboxylate;methyl 4-phenylpyrimidine-5-carboxylate?
The InChIKey is WCQCFLDLVBPQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3.C12H10N2O2/c18-15(20-11-5-2-1-3-6-11)12-9-16-10-17-14(12)13-7-4-8-19-13;1-16-12(15)10-7-13-8-14-11(10)9-5-3-2-4-6-9/h9-11,13H,1-8H2;2-8H,1H3.
What are the key properties of cyclohexyl 4-(oxolan-2-yl)pyrimidine-5-carboxylate;methyl 4-phenylpyrimidine-5-carboxylate?
cyclohexyl 4-(oxolan-2-yl)pyrimidine-5-carboxylate;methyl 4-phenylpyrimidine-5-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(oxolan-2-yl)pyrimidine-5-carboxylate;methyl 4-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 161467483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).