ethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H22Cl2N2O4 — CID 110845271

IUPACethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(Cl)c(OC(C)C)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O4/c1-4-29-21(27)17-18(13-8-6-5-7-9-13)25-22(28)26-19(17)14-10-15(23)20(16(24)11-14)30-12(2)3/h5-12,19H,4H2,1-3H3,(H2,25,26,28)
InChIKeyRRHFVOFWCOBUBF-UHFFFAOYSA-N
MW449.33 g/mol
LogP5.11
Rot. Bonds6

About ethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845271) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is ethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845271
Molecular FormulaC22H22Cl2N2O4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Nameethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(Cl)c(OC(C)C)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O4/c1-4-29-21(27)17-18(13-8-6-5-7-9-13)25-22(28)26-19(17)14-10-15(23)20(16(24)11-14)30-12(2)3/h5-12,19H,4H2,1-3H3,(H2,25,26,28)
InChIKeyRRHFVOFWCOBUBF-UHFFFAOYSA-N
XLogP5.11
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.33
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-4-(3,4-dichlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1287108
propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845084
ethyl 4-(3-chlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3787976
ethyl 4-(3,5-dichloro-4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844613
methyl 4-(3,5-dichloro-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844082
ethyl (4R)-4-[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27088197
ethyl (4R)-4-(3,4-dihydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2313219
ethyl 2-oxo-6-phenyl-4-(4-propylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23988201
ethyl 4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846955
ethyl (4S)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 126375539
ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 126375541
ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2370299

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845271) is ethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(Cl)c(OC(C)C)c(Cl)c1.
What is the InChIKey of ethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RRHFVOFWCOBUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c1-4-29-21(27)17-18(13-8-6-5-7-9-13)25-22(28)26-19(17)14-10-15(23)20(16(24)11-14)30-12(2)3/h5-12,19H,4H2,1-3H3,(H2,25,26,28).
What are the key properties of ethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 449.33 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).