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

C19H24Cl2N2O5 — CID 110846509

IUPACmethyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1c(Cl)cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC)c(OCC)c1Cl
InChIInChI=1S/C19H24Cl2N2O5/c1-6-27-16-10(8-11(20)17(13(16)21)28-7-2)15-12(18(24)26-5)14(9(3)4)22-19(25)23-15/h8-9,15H,6-7H2,1-5H3,(H2,22,23,25)
InChIKeyXLRVCBYXQRRERE-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.23
Rot. Bonds7

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

methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846509) has the molecular formula C19H24Cl2N2O5 and a molecular weight of 431.32 g/mol. Its IUPAC name is methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110846509
Molecular FormulaC19H24Cl2N2O5
Molecular Weight431.32 g/mol
Exact Mass430.11
IUPAC Namemethyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1c(Cl)cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC)c(OCC)c1Cl
InChIInChI=1S/C19H24Cl2N2O5/c1-6-27-16-10(8-11(20)17(13(16)21)28-7-2)15-12(18(24)26-5)14(9(3)4)22-19(25)23-15/h8-9,15H,6-7H2,1-5H3,(H2,22,23,25)
InChIKeyXLRVCBYXQRRERE-UHFFFAOYSA-N
XLogP4.23
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846509) is methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1c(Cl)cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC)c(OCC)c1Cl.
What is the InChIKey of methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XLRVCBYXQRRERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N2O5/c1-6-27-16-10(8-11(20)17(13(16)21)28-7-2)15-12(18(24)26-5)14(9(3)4)22-19(25)23-15/h8-9,15H,6-7H2,1-5H3,(H2,22,23,25).
What are the key properties of methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 431.32 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).