methyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H23BrN2O4 — CID 110845795

IUPACmethyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccc(C2NC(=O)NC(C(C)C)=C2C(=O)OC)cc1Br
InChIInChI=1S/C18H23BrN2O4/c1-5-8-25-13-7-6-11(9-12(13)19)16-14(17(22)24-4)15(10(2)3)20-18(23)21-16/h6-7,9-10,16H,5,8H2,1-4H3,(H2,20,21,23)
InChIKeyRTMSJOFNUSJSEF-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.67
Rot. Bonds6

About methyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845795) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is methyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845795
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Namemethyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccc(C2NC(=O)NC(C(C)C)=C2C(=O)OC)cc1Br
InChIInChI=1S/C18H23BrN2O4/c1-5-8-25-13-7-6-11(9-12(13)19)16-14(17(22)24-4)15(10(2)3)20-18(23)21-16/h6-7,9-10,16H,5,8H2,1-4H3,(H2,20,21,23)
InChIKeyRTMSJOFNUSJSEF-UHFFFAOYSA-N
XLogP3.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847522
methyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845118
methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845903
methyl 4-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845726
methyl 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845663
methyl 4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847696
methyl 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103125
methyl 4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846709
propan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845114
methyl 6-(4-methoxyphenyl)-4-(4-methoxy-3-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843661
methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844255
methyl 2-oxo-4-(4-phenylmethoxyphenyl)-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844421

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845795) is methyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1ccc(C2NC(=O)NC(C(C)C)=C2C(=O)OC)cc1Br.
What is the InChIKey of methyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RTMSJOFNUSJSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-5-8-25-13-7-6-11(9-12(13)19)16-14(17(22)24-4)15(10(2)3)20-18(23)21-16/h6-7,9-10,16H,5,8H2,1-4H3,(H2,20,21,23).
What are the key properties of methyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 411.30 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).