ethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate

C18H23ClN2O2 — CID 10314866

IUPACethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCC1=NC(C)C(C(=O)OCC)=C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C18H23ClN2O2/c1-4-6-7-15-20-12(3)16(18(22)23-5-2)17(21-15)13-8-10-14(19)11-9-13/h8-12H,4-7H2,1-3H3,(H,20,21)
InChIKeyXMUPERWQROIXOF-UHFFFAOYSA-N
MW334.85 g/mol
LogP4.19
Rot. Bonds6

About ethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10314866) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is ethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10314866
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Nameethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCC1=NC(C)C(C(=O)OCC)=C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C18H23ClN2O2/c1-4-6-7-15-20-12(3)16(18(22)23-5-2)17(21-15)13-8-10-14(19)11-9-13/h8-12H,4-7H2,1-3H3,(H,20,21)
InChIKeyXMUPERWQROIXOF-UHFFFAOYSA-N
XLogP4.19
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 10314866) is ethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate is CCCCC1=NC(C)C(C(=O)OCC)=C(c2ccc(Cl)cc2)N1.
What is the InChIKey of ethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is XMUPERWQROIXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-4-6-7-15-20-12(3)16(18(22)23-5-2)17(21-15)13-8-10-14(19)11-9-13/h8-12H,4-7H2,1-3H3,(H,20,21).
What are the key properties of ethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 334.85 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-6-(4-chlorophenyl)-4-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10314866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).