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

C20H26Cl2N2O4 — CID 110844624

IUPACpropan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC(C)C)C(c2cc(Cl)c(OCC)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C20H26Cl2N2O4/c1-5-7-8-15-16(19(25)28-11(3)4)17(24-20(26)23-15)12-9-13(21)18(27-6-2)14(22)10-12/h9-11,17H,5-8H2,1-4H3,(H2,23,24,26)
InChIKeyGSFQGCJFROONLT-UHFFFAOYSA-N
MW429.34 g/mol
LogP5.14
Rot. Bonds8

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

propan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844624) has the molecular formula C20H26Cl2N2O4 and a molecular weight of 429.34 g/mol. Its IUPAC name is propan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844624
Molecular FormulaC20H26Cl2N2O4
Molecular Weight429.34 g/mol
Exact Mass428.13
IUPAC Namepropan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC(C)C)C(c2cc(Cl)c(OCC)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C20H26Cl2N2O4/c1-5-7-8-15-16(19(25)28-11(3)4)17(24-20(26)23-15)12-9-13(21)18(27-6-2)14(22)10-12/h9-11,17H,5-8H2,1-4H3,(H2,23,24,26)
InChIKeyGSFQGCJFROONLT-UHFFFAOYSA-N
XLogP5.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.34
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

ethyl 6-butyl-4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845098
propan-2-yl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846386
propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847213
propan-2-yl 6-butyl-4-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844767
methyl 6-butyl-4-(3,5-dichloro-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844099
propan-2-yl 6-butyl-4-(3-ethoxy-4-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844815
methyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846515
ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843947
propan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843019
propan-2-yl 6-butyl-4-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846890
methyl 6-butyl-4-(3-chloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843331
propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843091

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844624) is propan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC(C)C)C(c2cc(Cl)c(OCC)c(Cl)c2)NC(=O)N1.
What is the InChIKey of propan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GSFQGCJFROONLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O4/c1-5-7-8-15-16(19(25)28-11(3)4)17(24-20(26)23-15)12-9-13(21)18(27-6-2)14(22)10-12/h9-11,17H,5-8H2,1-4H3,(H2,23,24,26).
What are the key properties of propan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 429.34 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).