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

C19H25ClN2O5 — CID 110843981

IUPACpropan-2-yl 4-(2-chloro-3,4-dimethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(C2NC(=O)NC(C(C)C)=C2C(=O)OC(C)C)c(Cl)c1OC
InChIInChI=1S/C19H25ClN2O5/c1-9(2)15-13(18(23)27-10(3)4)16(22-19(24)21-15)11-7-8-12(25-5)17(26-6)14(11)20/h7-10,16H,1-6H3,(H2,21,22,24)
InChIKeyJVUYIILVWIFEBY-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.57
Rot. Bonds6

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

propan-2-yl 4-(2-chloro-3,4-dimethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843981) has the molecular formula C19H25ClN2O5 and a molecular weight of 396.87 g/mol. Its IUPAC name is propan-2-yl 4-(2-chloro-3,4-dimethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-chloro-3,4-dimethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110843981
Molecular FormulaC19H25ClN2O5
Molecular Weight396.87 g/mol
Exact Mass396.15
IUPAC Namepropan-2-yl 4-(2-chloro-3,4-dimethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(C2NC(=O)NC(C(C)C)=C2C(=O)OC(C)C)c(Cl)c1OC
InChIInChI=1S/C19H25ClN2O5/c1-9(2)15-13(18(23)27-10(3)4)16(22-19(24)21-15)11-7-8-12(25-5)17(26-6)14(11)20/h7-10,16H,1-6H3,(H2,21,22,24)
InChIKeyJVUYIILVWIFEBY-UHFFFAOYSA-N
XLogP3.57
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-[2-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846061
propyl 4-(2-chloro-3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843970
propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846256
propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847409
methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846509
propan-2-yl 4-(2-ethoxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843217
propan-2-yl 4-(3-bromophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843363
propan-2-yl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846777
propan-2-yl 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846129
ethyl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843422
propan-2-yl 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845947
propan-2-yl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854869

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-chloro-3,4-dimethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(2-chloro-3,4-dimethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843981) is propan-2-yl 4-(2-chloro-3,4-dimethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2-chloro-3,4-dimethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(2-chloro-3,4-dimethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(C2NC(=O)NC(C(C)C)=C2C(=O)OC(C)C)c(Cl)c1OC.
What is the InChIKey of propan-2-yl 4-(2-chloro-3,4-dimethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JVUYIILVWIFEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O5/c1-9(2)15-13(18(23)27-10(3)4)16(22-19(24)21-15)11-7-8-12(25-5)17(26-6)14(11)20/h7-10,16H,1-6H3,(H2,21,22,24).
What are the key properties of propan-2-yl 4-(2-chloro-3,4-dimethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(2-chloro-3,4-dimethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 396.87 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2-chloro-3,4-dimethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).