ethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C14H17N3O4 — CID 90682089

IUPACethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N)=NC1c1ccc(OC)cc1
InChIInChI=1S/C14H17N3O4/c1-3-21-13(19)10-11(16-14(15)17-12(10)18)8-4-6-9(20-2)7-5-8/h4-7,10-11H,3H2,1-2H3,(H3,15,16,17,18)
InChIKeyRXMDTUPZSGYRTK-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.36
Rot. Bonds4

About ethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90682089) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID90682089
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Nameethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N)=NC1c1ccc(OC)cc1
InChIInChI=1S/C14H17N3O4/c1-3-21-13(19)10-11(16-14(15)17-12(10)18)8-4-6-9(20-2)7-5-8/h4-7,10-11H,3H2,1-2H3,(H3,15,16,17,18)
InChIKeyRXMDTUPZSGYRTK-UHFFFAOYSA-N
XLogP0.36
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 90682089) is ethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(=O)NC(N)=NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RXMDTUPZSGYRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-21-13(19)10-11(16-14(15)17-12(10)18)8-4-6-9(20-2)7-5-8/h4-7,10-11H,3H2,1-2H3,(H3,15,16,17,18).
What are the key properties of ethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90682089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).