cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate

C21H24N2O4 — CID 90813707

IUPACcyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC#CC1=NC(=O)NC(c2cccc(O)c2)C1C(=O)OCC1CCCCC1
InChIInChI=1S/C21H24N2O4/c1-2-7-17-18(20(25)27-13-14-8-4-3-5-9-14)19(23-21(26)22-17)15-10-6-11-16(24)12-15/h6,10-12,14,18-19,24H,3-5,8-9,13H2,1H3,(H,23,26)
InChIKeyQQRFECFQAPSUDT-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.36
Rot. Bonds4

About cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate

cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90813707) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID90813707
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namecyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC#CC1=NC(=O)NC(c2cccc(O)c2)C1C(=O)OCC1CCCCC1
InChIInChI=1S/C21H24N2O4/c1-2-7-17-18(20(25)27-13-14-8-4-3-5-9-14)19(23-21(26)22-17)15-10-6-11-16(24)12-15/h6,10-12,14,18-19,24H,3-5,8-9,13H2,1H3,(H,23,26)
InChIKeyQQRFECFQAPSUDT-UHFFFAOYSA-N
XLogP3.36
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90813707) is cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate is CC#CC1=NC(=O)NC(c2cccc(O)c2)C1C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QQRFECFQAPSUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-7-17-18(20(25)27-13-14-8-4-3-5-9-14)19(23-21(26)22-17)15-10-6-11-16(24)12-15/h6,10-12,14,18-19,24H,3-5,8-9,13H2,1H3,(H,23,26).
What are the key properties of cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 6-(3-hydroxyphenyl)-2-oxo-4-prop-1-ynyl-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90813707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).