propan-2-yl 4-(3-chlorophenyl)-3-[3-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C28H32ClN3O5 — CID 11272466

IUPACpropan-2-yl 4-(3-chlorophenyl)-3-[3-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)C2Cc3ccccc3O2)C(=O)N1
InChIInChI=1S/C28H32ClN3O5/c1-17(2)36-27(34)24-18(3)30-28(35)32(25(24)20-10-7-11-21(29)15-20)14-8-13-31(4)26(33)23-16-19-9-5-6-12-22(19)37-23/h5-7,9-12,15,17,23,25H,8,13-14,16H2,1-4H3,(H,30,35)
InChIKeyGHVXOSNFQTZWDU-UHFFFAOYSA-N
MW526.03 g/mol
LogP4.48
Rot. Bonds8

About propan-2-yl 4-(3-chlorophenyl)-3-[3-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

propan-2-yl 4-(3-chlorophenyl)-3-[3-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 11272466) has the molecular formula C28H32ClN3O5 and a molecular weight of 526.03 g/mol. Its IUPAC name is propan-2-yl 4-(3-chlorophenyl)-3-[3-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-chlorophenyl)-3-[3-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID11272466
Molecular FormulaC28H32ClN3O5
Molecular Weight526.03 g/mol
Exact Mass525.20
IUPAC Namepropan-2-yl 4-(3-chlorophenyl)-3-[3-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)C2Cc3ccccc3O2)C(=O)N1
InChIInChI=1S/C28H32ClN3O5/c1-17(2)36-27(34)24-18(3)30-28(35)32(25(24)20-10-7-11-21(29)15-20)14-8-13-31(4)26(33)23-16-19-9-5-6-12-22(19)37-23/h5-7,9-12,15,17,23,25H,8,13-14,16H2,1-4H3,(H,30,35)
InChIKeyGHVXOSNFQTZWDU-UHFFFAOYSA-N
XLogP4.48
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.03
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-chlorophenyl)-3-[3-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(3-chlorophenyl)-3-[3-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 11272466) is propan-2-yl 4-(3-chlorophenyl)-3-[3-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-chlorophenyl)-3-[3-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-chlorophenyl)-3-[3-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)C2Cc3ccccc3O2)C(=O)N1.
What is the InChIKey of propan-2-yl 4-(3-chlorophenyl)-3-[3-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is GHVXOSNFQTZWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5/c1-17(2)36-27(34)24-18(3)30-28(35)32(25(24)20-10-7-11-21(29)15-20)14-8-13-31(4)26(33)23-16-19-9-5-6-12-22(19)37-23/h5-7,9-12,15,17,23,25H,8,13-14,16H2,1-4H3,(H,30,35).
What are the key properties of propan-2-yl 4-(3-chlorophenyl)-3-[3-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
propan-2-yl 4-(3-chlorophenyl)-3-[3-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 526.03 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-chlorophenyl)-3-[3-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 11272466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).