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

C18H23ClN2O4 — CID 110843908

IUPACpropan-2-yl 4-(5-chloro-2-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccc(Cl)cc1C1NC(=O)NC(C)=C1C(=O)OC(C)C
InChIInChI=1S/C18H23ClN2O4/c1-5-8-24-14-7-6-12(19)9-13(14)16-15(17(22)25-10(2)3)11(4)20-18(23)21-16/h6-7,9-10,16H,5,8H2,1-4H3,(H2,20,21,23)
InChIKeyMHHCGKBBVGBMBD-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.71
Rot. Bonds6

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

propan-2-yl 4-(5-chloro-2-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843908) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is propan-2-yl 4-(5-chloro-2-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(5-chloro-2-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110843908
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Namepropan-2-yl 4-(5-chloro-2-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccc(Cl)cc1C1NC(=O)NC(C)=C1C(=O)OC(C)C
InChIInChI=1S/C18H23ClN2O4/c1-5-8-24-14-7-6-12(19)9-13(14)16-15(17(22)25-10(2)3)11(4)20-18(23)21-16/h6-7,9-10,16H,5,8H2,1-4H3,(H2,20,21,23)
InChIKeyMHHCGKBBVGBMBD-UHFFFAOYSA-N
XLogP3.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131446
propan-2-yl 4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847090
propan-2-yl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722758
methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1093045
ethyl (4S)-4-(5-chloro-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 893219
propan-2-yl 4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854514
propan-2-yl 6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843715
propan-2-yl (4S)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1039619
propan-2-yl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846777
[(2R)-3,3-dimethylbutan-2-yl] (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7250752
propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847200
methyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27101048

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(5-chloro-2-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(5-chloro-2-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843908) is propan-2-yl 4-(5-chloro-2-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(5-chloro-2-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(5-chloro-2-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1ccc(Cl)cc1C1NC(=O)NC(C)=C1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-(5-chloro-2-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MHHCGKBBVGBMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-5-8-24-14-7-6-12(19)9-13(14)16-15(17(22)25-10(2)3)11(4)20-18(23)21-16/h6-7,9-10,16H,5,8H2,1-4H3,(H2,20,21,23).
What are the key properties of propan-2-yl 4-(5-chloro-2-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(5-chloro-2-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 366.85 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(5-chloro-2-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).