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

C21H21ClN2O4 — CID 110843891

IUPACmethyl 4-(5-chloro-2-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(Cl)ccc1OC(C)C
InChIInChI=1S/C21H21ClN2O4/c1-12(2)28-16-10-9-14(22)11-15(16)19-17(20(25)27-3)18(23-21(26)24-19)13-7-5-4-6-8-13/h4-12,19H,1-3H3,(H2,23,24,26)
InChIKeyITWUTJSNSVXSSI-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.07
Rot. Bonds5

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

methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843891) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-2-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110843891
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Namemethyl 4-(5-chloro-2-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(Cl)ccc1OC(C)C
InChIInChI=1S/C21H21ClN2O4/c1-12(2)28-16-10-9-14(22)11-15(16)19-17(20(25)27-3)18(23-21(26)24-19)13-7-5-4-6-8-13/h4-12,19H,1-3H3,(H2,23,24,26)
InChIKeyITWUTJSNSVXSSI-UHFFFAOYSA-N
XLogP4.07
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843891) is methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(Cl)ccc1OC(C)C.
What is the InChIKey of methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ITWUTJSNSVXSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-12(2)28-16-10-9-14(22)11-15(16)19-17(20(25)27-3)18(23-21(26)24-19)13-7-5-4-6-8-13/h4-12,19H,1-3H3,(H2,23,24,26).
What are the key properties of methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 400.86 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).