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

C21H22N2O4 — CID 110842654

IUPACpropan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC(C)C)c1
InChIInChI=1S/C21H22N2O4/c1-13(2)27-20(24)17-18(14-8-5-4-6-9-14)22-21(25)23-19(17)15-10-7-11-16(12-15)26-3/h4-13,19H,1-3H3,(H2,22,23,25)
InChIKeyZITXAQQREWLPBU-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.41
Rot. Bonds5

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

propan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110842654) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is propan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110842654
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namepropan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC(C)C)c1
InChIInChI=1S/C21H22N2O4/c1-13(2)27-20(24)17-18(14-8-5-4-6-9-14)22-21(25)23-19(17)15-10-7-11-16(12-15)26-3/h4-13,19H,1-3H3,(H2,22,23,25)
InChIKeyZITXAQQREWLPBU-UHFFFAOYSA-N
XLogP3.41
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-oxo-6-phenyl-4-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842840
propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843831
propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846251
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-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844941
propan-2-yl 4-(3,5-dimethoxy-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844730
propan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842690
propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842627
methyl 4-(3-bromophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843357
propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843472
propan-2-yl (4S)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 958458
propan-2-yl 4-(4-cyclohexylsulfanylphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844659

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110842654) is propan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZITXAQQREWLPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13(2)27-20(24)17-18(14-8-5-4-6-9-14)22-21(25)23-19(17)15-10-7-11-16(12-15)26-3/h4-13,19H,1-3H3,(H2,22,23,25).
What are the key properties of propan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.41, 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-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110842654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).