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

C18H23ClN2O4 — CID 110843867

IUPACpropyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C18H23ClN2O4/c1-5-8-24-17(22)15-11(4)20-18(23)21-16(15)12-6-7-14(13(19)9-12)25-10(2)3/h6-7,9-10,16H,5,8H2,1-4H3,(H2,20,21,23)
InChIKeyNBSNRQYHYRPOAG-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.71
Rot. Bonds6

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

propyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843867) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is propyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110843867
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Namepropyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C18H23ClN2O4/c1-5-8-24-17(22)15-11(4)20-18(23)21-16(15)12-6-7-14(13(19)9-12)25-10(2)3/h6-7,9-10,16H,5,8H2,1-4H3,(H2,20,21,23)
InChIKeyNBSNRQYHYRPOAG-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

Analyze propyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

propyl 4-(3-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844194
3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1355681
propyl 4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847542
propyl 4-(3,5-dibromo-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847661
propan-2-yl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843877
propyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45076162
propyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855386
2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7103018
propyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843950
propyl (4S)-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93488793
propyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131461
propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847268

Frequently Asked Questions

What is the IUPAC name of propyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843867) is propyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)C)c(Cl)c1.
What is the InChIKey of propyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NBSNRQYHYRPOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-5-8-24-17(22)15-11(4)20-18(23)21-16(15)12-6-7-14(13(19)9-12)25-10(2)3/h6-7,9-10,16H,5,8H2,1-4H3,(H2,20,21,23).
What are the key properties of propyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propyl 4-(3-chloro-4-propan-2-yloxyphenyl)-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 propyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).