2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate

C21H21ClN2O4 — CID 170921152

IUPAC2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=O)NC(c2ccc(OCc3ccccc3)cc2)C1C(=O)OCCCl
InChIInChI=1S/C21H21ClN2O4/c1-14-18(20(25)27-12-11-22)19(24-21(26)23-14)16-7-9-17(10-8-16)28-13-15-5-3-2-4-6-15/h2-10,18-19H,11-13H2,1H3,(H,24,26)
InChIKeyZPLPMCXEAYLVTI-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.89
Rot. Bonds7

About 2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate

2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 170921152) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID170921152
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=O)NC(c2ccc(OCc3ccccc3)cc2)C1C(=O)OCCCl
InChIInChI=1S/C21H21ClN2O4/c1-14-18(20(25)27-12-11-22)19(24-21(26)23-14)16-7-9-17(10-8-16)28-13-15-5-3-2-4-6-15/h2-10,18-19H,11-13H2,1H3,(H,24,26)
InChIKeyZPLPMCXEAYLVTI-UHFFFAOYSA-N
XLogP3.89
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921106
ethyl 4-methyl-2-oxo-6-(2-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91489236
2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 4067959
2-phenoxyethyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921416
benzyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 3648309
2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921186
(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-(3-phenoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921312
(4-methylphenyl)methyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123986493
propyl 6-(3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921375
2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 151797160
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
2-methoxyethyl (4S)-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073409

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 170921152) is 2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate is CC1=NC(=O)NC(c2ccc(OCc3ccccc3)cc2)C1C(=O)OCCCl.
What is the InChIKey of 2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZPLPMCXEAYLVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-14-18(20(25)27-12-11-22)19(24-21(26)23-14)16-7-9-17(10-8-16)28-13-15-5-3-2-4-6-15/h2-10,18-19H,11-13H2,1H3,(H,24,26).
What are the key properties of 2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate?
2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 400.86 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 170921152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).