ethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate

C15H17FN2O2 — CID 14513883

IUPACethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=NC1c1ccc(F)cc1
InChIInChI=1S/C15H17FN2O2/c1-4-20-15(19)13-9(2)17-10(3)18-14(13)11-5-7-12(16)8-6-11/h5-8,14H,4H2,1-3H3,(H,17,18)
InChIKeyXRQAZXMSTPXVCD-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.73
Rot. Bonds3

About ethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 14513883) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID14513883
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Nameethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=NC1c1ccc(F)cc1
InChIInChI=1S/C15H17FN2O2/c1-4-20-15(19)13-9(2)17-10(3)18-14(13)11-5-7-12(16)8-6-11/h5-8,14H,4H2,1-3H3,(H,17,18)
InChIKeyXRQAZXMSTPXVCD-UHFFFAOYSA-N
XLogP2.73
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate (CID 14513883) is ethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(C)=NC1c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is XRQAZXMSTPXVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-4-20-15(19)13-9(2)17-10(3)18-14(13)11-5-7-12(16)8-6-11/h5-8,14H,4H2,1-3H3,(H,17,18).
What are the key properties of ethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 276.31 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 14513883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).