ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

C25H35N3O3 — CID 42821629

IUPACethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=O)NC(c2ccc(C)cc2)C(C(=O)OCC)=C1CN(C)C1CCCCC1
InChIInChI=1S/C25H35N3O3/c1-5-16-28-21(17-27(4)20-10-8-7-9-11-20)22(24(29)31-6-2)23(26-25(28)30)19-14-12-18(3)13-15-19/h5,12-15,20,23H,1,6-11,16-17H2,2-4H3,(H,26,30)
InChIKeyIKZVEQOZZKEQGV-UHFFFAOYSA-N
MW425.57 g/mol
LogP4.33
Rot. Bonds8

About ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821629) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821629
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nameethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=O)NC(c2ccc(C)cc2)C(C(=O)OCC)=C1CN(C)C1CCCCC1
InChIInChI=1S/C25H35N3O3/c1-5-16-28-21(17-27(4)20-10-8-7-9-11-20)22(24(29)31-6-2)23(26-25(28)30)19-14-12-18(3)13-15-19/h5,12-15,20,23H,1,6-11,16-17H2,2-4H3,(H,26,30)
InChIKeyIKZVEQOZZKEQGV-UHFFFAOYSA-N
XLogP4.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821357
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 (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)-4-[[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 98184081
ethyl 6-(4-tert-butylphenyl)-2-oxo-4-(piperazin-1-ylmethyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821309
ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139291
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)-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-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823875
ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821631
ethyl 6-(3-methylphenyl)-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823692
ethyl 4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823456

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42821629) is ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccc(C)cc2)C(C(=O)OCC)=C1CN(C)C1CCCCC1.
What is the InChIKey of ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is IKZVEQOZZKEQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-5-16-28-21(17-27(4)20-10-8-7-9-11-20)22(24(29)31-6-2)23(26-25(28)30)19-14-12-18(3)13-15-19/h5,12-15,20,23H,1,6-11,16-17H2,2-4H3,(H,26,30).
What are the key properties of ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).