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

C23H27N3O4 — CID 110842690

IUPACpropan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(C2=C(C(=O)OC(C)C)C(c3ccc(N(C)C)cc3)NC(=O)N2)cc1
InChIInChI=1S/C23H27N3O4/c1-14(2)30-22(27)19-20(15-6-10-17(11-7-15)26(3)4)24-23(28)25-21(19)16-8-12-18(29-5)13-9-16/h6-14,20H,1-5H3,(H2,24,25,28)
InChIKeyFRSGQQJMFVUKFI-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.48
Rot. Bonds6

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

propan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110842690) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is propan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110842690
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namepropan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(C2=C(C(=O)OC(C)C)C(c3ccc(N(C)C)cc3)NC(=O)N2)cc1
InChIInChI=1S/C23H27N3O4/c1-14(2)30-22(27)19-20(15-6-10-17(11-7-15)26(3)4)24-23(28)25-21(19)16-8-12-18(29-5)13-9-16/h6-14,20H,1-5H3,(H2,24,25,28)
InChIKeyFRSGQQJMFVUKFI-UHFFFAOYSA-N
XLogP3.48
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-cyclopentyloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843472
propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844413
propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843257
propan-2-yl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 692892
propan-2-yl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2829425
propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842627
ethyl 4,6-bis(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2864538
propan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842654
propan-2-yl 4-(3-ethoxy-4-propoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844177
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 4-(3,5-dichloro-2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844154

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110842690) is propan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(C2=C(C(=O)OC(C)C)C(c3ccc(N(C)C)cc3)NC(=O)N2)cc1.
What is the InChIKey of propan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FRSGQQJMFVUKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14(2)30-22(27)19-20(15-6-10-17(11-7-15)26(3)4)24-23(28)25-21(19)16-8-12-18(29-5)13-9-16/h6-14,20H,1-5H3,(H2,24,25,28).
What are the key properties of propan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110842690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).