propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H21FN2O4 — CID 110842627

IUPACpropan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(C2=C(C(=O)OC(C)C)C(c3ccccc3F)NC(=O)N2)cc1
InChIInChI=1S/C21H21FN2O4/c1-12(2)28-20(25)17-18(13-8-10-14(27-3)11-9-13)23-21(26)24-19(17)15-6-4-5-7-16(15)22/h4-12,19H,1-3H3,(H2,23,24,26)
InChIKeyFLJWNHSRTIWXCJ-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.55
Rot. Bonds5

About propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110842627) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110842627
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Namepropan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(C2=C(C(=O)OC(C)C)C(c3ccccc3F)NC(=O)N2)cc1
InChIInChI=1S/C21H21FN2O4/c1-12(2)28-20(25)17-18(13-8-10-14(27-3)11-9-13)23-21(26)24-19(17)15-6-4-5-7-16(15)22/h4-12,19H,1-3H3,(H2,23,24,26)
InChIKeyFLJWNHSRTIWXCJ-UHFFFAOYSA-N
XLogP3.55
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842851
propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843831
propan-2-yl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844154
propan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842690
propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844413
propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843472
propan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842654
ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842622
ethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1108932
propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843257
propan-2-yl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843774
propan-2-yl 2-oxo-6-phenyl-4-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842840

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110842627) is propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(C2=C(C(=O)OC(C)C)C(c3ccccc3F)NC(=O)N2)cc1.
What is the InChIKey of propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FLJWNHSRTIWXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-12(2)28-20(25)17-18(13-8-10-14(27-3)11-9-13)23-21(26)24-19(17)15-6-4-5-7-16(15)22/h4-12,19H,1-3H3,(H2,23,24,26).
What are the key properties of propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110842627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).