ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

C25H36N4O3 — CID 42821309

IUPACethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=O)NC(c2ccc(C(C)(C)C)cc2)C(C(=O)OCC)=C1CN1CCNCC1
InChIInChI=1S/C25H36N4O3/c1-6-14-29-20(17-28-15-12-26-13-16-28)21(23(30)32-7-2)22(27-24(29)31)18-8-10-19(11-9-18)25(3,4)5/h6,8-11,22,26H,1,7,12-17H2,2-5H3,(H,27,31)
InChIKeyWAPUAQHOGJVIEY-UHFFFAOYSA-N
MW440.59 g/mol
LogP2.96
Rot. Bonds7

About ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821309) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821309
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Nameethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=O)NC(c2ccc(C(C)(C)C)cc2)C(C(=O)OCC)=C1CN1CCNCC1
InChIInChI=1S/C25H36N4O3/c1-6-14-29-20(17-28-15-12-26-13-16-28)21(23(30)32-7-2)22(27-24(29)31)18-8-10-19(11-9-18)25(3,4)5/h6,8-11,22,26H,1,7,12-17H2,2-5H3,(H,27,31)
InChIKeyWAPUAQHOGJVIEY-UHFFFAOYSA-N
XLogP2.96
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-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

Related Compounds

ethyl 6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42824003
ethyl 4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823875
ethyl (6R)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93145600
ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821897
ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139291
ethyl (6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139326
ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821328
ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823916
ethyl (6R)-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98184062
ethyl (6R)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 93144645
ethyl (6S)-2-oxo-4-(piperidin-1-ylmethyl)-3-prop-2-enyl-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 93139305
ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 93144657

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42821309) is ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccc(C(C)(C)C)cc2)C(C(=O)OCC)=C1CN1CCNCC1.
What is the InChIKey of ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is WAPUAQHOGJVIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-6-14-29-20(17-28-15-12-26-13-16-28)21(23(30)32-7-2)22(27-24(29)31)18-8-10-19(11-9-18)25(3,4)5/h6,8-11,22,26H,1,7,12-17H2,2-5H3,(H,27,31).
What are the key properties of ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 440.59 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).