cyclohexylmethyl 4-[4-(dimethylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H31N3O3 — CID 57396556

IUPACcyclohexylmethyl 4-[4-(dimethylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(N(C)C)cc2)NC(=O)N1
InChIInChI=1S/C22H31N3O3/c1-4-18-19(21(26)28-14-15-8-6-5-7-9-15)20(24-22(27)23-18)16-10-12-17(13-11-16)25(2)3/h10-13,15,20H,4-9,14H2,1-3H3,(H2,23,24,27)
InChIKeyATVADWFRQCKLNU-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.89
Rot. Bonds6

About cyclohexylmethyl 4-[4-(dimethylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

cyclohexylmethyl 4-[4-(dimethylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 57396556) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is cyclohexylmethyl 4-[4-(dimethylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-[4-(dimethylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID57396556
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Namecyclohexylmethyl 4-[4-(dimethylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(N(C)C)cc2)NC(=O)N1
InChIInChI=1S/C22H31N3O3/c1-4-18-19(21(26)28-14-15-8-6-5-7-9-15)20(24-22(27)23-18)16-10-12-17(13-11-16)25(2)3/h10-13,15,20H,4-9,14H2,1-3H3,(H2,23,24,27)
InChIKeyATVADWFRQCKLNU-UHFFFAOYSA-N
XLogP3.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1,4-dihydro-2-hydroxy-6-methyl-4-phenyl-5-pyrimidinecarboxylate
CID 220272
Benzyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836941
Methyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 650850
5-(Ethoxycarbonyl)-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one
CID 603061
[(E)-hept-2-enyl] 6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 44413322
Prop-2-en-1-yl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 623634
Methyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 296188
Cyclohexyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854540
6-ME-4-(3-Nitro-PH)-2-oxo-1,2,3,4-4H-pyrimidine-5-carboxylic acid ethyl ester
CID 2794050
Ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 296187
4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-3-[3-(4-phenyl-piperazin-1-yl)-propylcarbamoyl]-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10554140
Stk364061
CID 2847047

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-[4-(dimethylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 4-[4-(dimethylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 57396556) is cyclohexylmethyl 4-[4-(dimethylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-[4-(dimethylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-[4-(dimethylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(N(C)C)cc2)NC(=O)N1.
What is the InChIKey of cyclohexylmethyl 4-[4-(dimethylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ATVADWFRQCKLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-4-18-19(21(26)28-14-15-8-6-5-7-9-15)20(24-22(27)23-18)16-10-12-17(13-11-16)25(2)3/h10-13,15,20H,4-9,14H2,1-3H3,(H2,23,24,27).
What are the key properties of cyclohexylmethyl 4-[4-(dimethylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 4-[4-(dimethylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-[4-(dimethylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 57396556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).