benzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H22N2O4 — CID 3090691

IUPACbenzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H22N2O4/c1-3-26-17-11-9-16(10-12-17)19-18(14(2)22-21(25)23-19)20(24)27-13-15-7-5-4-6-8-15/h4-12,19H,3,13H2,1-2H3,(H2,22,23,25)
InChIKeyGYAPNVPNVAMQAU-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.46
Rot. Bonds6

About benzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3090691) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is benzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3090691
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namebenzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H22N2O4/c1-3-26-17-11-9-16(10-12-17)19-18(14(2)22-21(25)23-19)20(24)27-13-15-7-5-4-6-8-15/h4-12,19H,3,13H2,1-2H3,(H2,22,23,25)
InChIKeyGYAPNVPNVAMQAU-UHFFFAOYSA-N
XLogP3.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3090691) is benzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GYAPNVPNVAMQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-26-17-11-9-16(10-12-17)19-18(14(2)22-21(25)23-19)20(24)27-13-15-7-5-4-6-8-15/h4-12,19H,3,13H2,1-2H3,(H2,22,23,25).
What are the key properties of benzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3090691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).