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

C16H18Cl2N2O5 — CID 110844161

IUPACethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(Cl)c(O)c(Cl)c1O
InChIInChI=1S/C16H18Cl2N2O5/c1-4-25-15(23)9-11(6(2)3)19-16(24)20-12(9)7-5-8(17)14(22)10(18)13(7)21/h5-6,12,21-22H,4H2,1-3H3,(H2,19,20,24)
InChIKeyOYHJEKQMVMAZKG-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.23
Rot. Bonds4

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

ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844161) has the molecular formula C16H18Cl2N2O5 and a molecular weight of 389.24 g/mol. Its IUPAC name is ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844161
Molecular FormulaC16H18Cl2N2O5
Molecular Weight389.24 g/mol
Exact Mass388.06
IUPAC Nameethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(Cl)c(O)c(Cl)c1O
InChIInChI=1S/C16H18Cl2N2O5/c1-4-25-15(23)9-11(6(2)3)19-16(24)20-12(9)7-5-8(17)14(22)10(18)13(7)21/h5-6,12,21-22H,4H2,1-3H3,(H2,19,20,24)
InChIKeyOYHJEKQMVMAZKG-UHFFFAOYSA-N
XLogP3.23
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844164
ethyl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843422
ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846920
methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846509
ethyl 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845948
ethyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846980
ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847359
ethyl 4-[2-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843104
ethyl 4-[4-(diethylamino)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843074
ethyl 4-(3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845682
ethyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846728
ethyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1085742

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844161) is ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(Cl)c(O)c(Cl)c1O.
What is the InChIKey of ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OYHJEKQMVMAZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O5/c1-4-25-15(23)9-11(6(2)3)19-16(24)20-12(9)7-5-8(17)14(22)10(18)13(7)21/h5-6,12,21-22H,4H2,1-3H3,(H2,19,20,24).
What are the key properties of ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 389.24 g/mol, XLogP of 3.23, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).