propan-2-yl 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H28Cl2N2O4 — CID 110846129

IUPACpropan-2-yl 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC(C)COc1c(Cl)cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC(C)C)cc1Cl
InChIInChI=1S/C21H28Cl2N2O4/c1-10(2)9-28-19-14(22)7-13(8-15(19)23)18-16(20(26)29-12(5)6)17(11(3)4)24-21(27)25-18/h7-8,10-12,18H,9H2,1-6H3,(H2,24,25,27)
InChIKeyPPMDTLBQBCCBMR-UHFFFAOYSA-N
MW443.37 g/mol
LogP5.24
Rot. Bonds7

About propan-2-yl 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846129) has the molecular formula C21H28Cl2N2O4 and a molecular weight of 443.37 g/mol. Its IUPAC name is propan-2-yl 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110846129
Molecular FormulaC21H28Cl2N2O4
Molecular Weight443.37 g/mol
Exact Mass442.14
IUPAC Namepropan-2-yl 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC(C)COc1c(Cl)cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC(C)C)cc1Cl
InChIInChI=1S/C21H28Cl2N2O4/c1-10(2)9-28-19-14(22)7-13(8-15(19)23)18-16(20(26)29-12(5)6)17(11(3)4)24-21(27)25-18/h7-8,10-12,18H,9H2,1-6H3,(H2,24,25,27)
InChIKeyPPMDTLBQBCCBMR-UHFFFAOYSA-N
XLogP5.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.37
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844624
propan-2-yl 4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845735
propan-2-yl 4-(3-bromophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843363
methyl 4-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845726
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-[4-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845924
propan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845508
propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845084
propan-2-yl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 678069
methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847522
propan-2-yl 4-(2-chloro-3,4-dimethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843981
methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846509

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 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) is propan-2-yl 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC(C)COc1c(Cl)cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC(C)C)cc1Cl.
What is the InChIKey of propan-2-yl 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PPMDTLBQBCCBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O4/c1-10(2)9-28-19-14(22)7-13(8-15(19)23)18-16(20(26)29-12(5)6)17(11(3)4)24-21(27)25-18/h7-8,10-12,18H,9H2,1-6H3,(H2,24,25,27).
What are the key properties of propan-2-yl 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 443.37 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).