ethyl 4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-2,4-dihydro-1H-pyrimidine-3-carboxylate

C22H25FN2O2 — CID 23052345

IUPACethyl 4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-2,4-dihydro-1H-pyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(c2ccc(F)cc2)C=C(c2ccccc2)NC1C(C)C
InChIInChI=1S/C22H25FN2O2/c1-4-27-22(26)25-20(17-10-12-18(23)13-11-17)14-19(24-21(25)15(2)3)16-8-6-5-7-9-16/h5-15,20-21,24H,4H2,1-3H3
InChIKeyVOCZLULDHQYCES-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.95
Rot. Bonds4

About ethyl 4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-2,4-dihydro-1H-pyrimidine-3-carboxylate

ethyl 4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-2,4-dihydro-1H-pyrimidine-3-carboxylate (PubChem CID 23052345) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-2,4-dihydro-1H-pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-2,4-dihydro-1H-pyrimidine-3-carboxylate
PubChem CID23052345
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Nameethyl 4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-2,4-dihydro-1H-pyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(c2ccc(F)cc2)C=C(c2ccccc2)NC1C(C)C
InChIInChI=1S/C22H25FN2O2/c1-4-27-22(26)25-20(17-10-12-18(23)13-11-17)14-19(24-21(25)15(2)3)16-8-6-5-7-9-16/h5-15,20-21,24H,4H2,1-3H3
InChIKeyVOCZLULDHQYCES-UHFFFAOYSA-N
XLogP4.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-2,4-dihydro-1H-pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-2,4-dihydro-1H-pyrimidine-3-carboxylate (CID 23052345) is ethyl 4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-2,4-dihydro-1H-pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-2,4-dihydro-1H-pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-2,4-dihydro-1H-pyrimidine-3-carboxylate is CCOC(=O)N1C(c2ccc(F)cc2)C=C(c2ccccc2)NC1C(C)C.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-2,4-dihydro-1H-pyrimidine-3-carboxylate?
The InChIKey is VOCZLULDHQYCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-4-27-22(26)25-20(17-10-12-18(23)13-11-17)14-19(24-21(25)15(2)3)16-8-6-5-7-9-16/h5-15,20-21,24H,4H2,1-3H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-2,4-dihydro-1H-pyrimidine-3-carboxylate?
ethyl 4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-2,4-dihydro-1H-pyrimidine-3-carboxylate has a molecular weight of 368.45 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-2,4-dihydro-1H-pyrimidine-3-carboxylate is sourced from PubChem (CID 23052345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).