4-but-2-ynoxy-5-chloro-6-(3-methylcyclohexyl)pyrimidine

C15H19ClN2O — CID 86001382

IUPAC4-but-2-ynoxy-5-chloro-6-(3-methylcyclohexyl)pyrimidine
SMILESCC#CCOc1ncnc(C2CCCC(C)C2)c1Cl
InChIInChI=1S/C15H19ClN2O/c1-3-4-8-19-15-13(16)14(17-10-18-15)12-7-5-6-11(2)9-12/h10-12H,5-9H2,1-2H3
InChIKeyZDMJCQXPNTVFQD-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.83
Rot. Bonds3

About 4-but-2-ynoxy-5-chloro-6-(3-methylcyclohexyl)pyrimidine

4-but-2-ynoxy-5-chloro-6-(3-methylcyclohexyl)pyrimidine (PubChem CID 86001382) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 4-but-2-ynoxy-5-chloro-6-(3-methylcyclohexyl)pyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-5-chloro-6-(3-methylcyclohexyl)pyrimidine
PubChem CID86001382
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name4-but-2-ynoxy-5-chloro-6-(3-methylcyclohexyl)pyrimidine
SMILESCC#CCOc1ncnc(C2CCCC(C)C2)c1Cl
InChIInChI=1S/C15H19ClN2O/c1-3-4-8-19-15-13(16)14(17-10-18-15)12-7-5-6-11(2)9-12/h10-12H,5-9H2,1-2H3
InChIKeyZDMJCQXPNTVFQD-UHFFFAOYSA-N
XLogP3.83
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-But-2-ynoxy-5-fluoro-6-(3-methylcyclohexyl)pyrimidine
CID 86001386
5-Fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine
CID 86001387
5-Chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-6-ethylpyrimidine
CID 88309147
4-But-2-ynoxy-6-(cyclohexylmethyl)pyrimidine
CID 11644433
5-Chloro-4-[(3,3-diethyl-1,5-dioxaspiro[5.5]undecan-9-yl)oxy]-6-ethylpyrimidine
CID 15346468
4-(5-Chloro-6-ethylpyrimidin-4-yl)oxycyclohexan-1-one
CID 21471261
4-(5-Chloro-6-ethylpyrimidin-4-yl)oxycyclohexan-1-ol
CID 21471263
[4-(5-Chloro-6-ethylpyrimidin-4-yl)oxycyclohexyl] 2,2-dimethylpropanoate
CID 21471269
Azane;5-chloro-4-ethyl-6-propoxypyrimidine
CID 67637870
5-Chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine
CID 67893394
4-(Cyclohexylmethyl)-6-pent-2-ynoxypyrimidine
CID 86001320
4-But-2-ynoxy-6-cyclohexylpyrimidine
CID 86001321

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-5-chloro-6-(3-methylcyclohexyl)pyrimidine?
The IUPAC name of 4-but-2-ynoxy-5-chloro-6-(3-methylcyclohexyl)pyrimidine (CID 86001382) is 4-but-2-ynoxy-5-chloro-6-(3-methylcyclohexyl)pyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-5-chloro-6-(3-methylcyclohexyl)pyrimidine?
The canonical SMILES for 4-but-2-ynoxy-5-chloro-6-(3-methylcyclohexyl)pyrimidine is CC#CCOc1ncnc(C2CCCC(C)C2)c1Cl.
What is the InChIKey of 4-but-2-ynoxy-5-chloro-6-(3-methylcyclohexyl)pyrimidine?
The InChIKey is ZDMJCQXPNTVFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-3-4-8-19-15-13(16)14(17-10-18-15)12-7-5-6-11(2)9-12/h10-12H,5-9H2,1-2H3.
What are the key properties of 4-but-2-ynoxy-5-chloro-6-(3-methylcyclohexyl)pyrimidine?
4-but-2-ynoxy-5-chloro-6-(3-methylcyclohexyl)pyrimidine has a molecular weight of 278.78 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-5-chloro-6-(3-methylcyclohexyl)pyrimidine is sourced from PubChem (CID 86001382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).