propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylate

C28H34ClN3O3 — CID 11294897

IUPACpropan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylate
SMILESCC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N1CCCN(C)C(=O)Cc1ccccc1
InChIInChI=1S/C28H34ClN3O3/c1-19(2)35-28(34)26-20(3)30-21(4)32(27(26)23-13-9-14-24(29)18-23)16-10-15-31(5)25(33)17-22-11-7-6-8-12-22/h6-9,11-14,18-19,27H,10,15-17H2,1-5H3
InChIKeyMIUAUTBDFIGPQJ-UHFFFAOYSA-N
MW496.05 g/mol
LogP5.43
Rot. Bonds9

About propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylate

propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylate (PubChem CID 11294897) has the molecular formula C28H34ClN3O3 and a molecular weight of 496.05 g/mol. Its IUPAC name is propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylate
PubChem CID11294897
Molecular FormulaC28H34ClN3O3
Molecular Weight496.05 g/mol
Exact Mass495.23
IUPAC Namepropan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylate
SMILESCC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N1CCCN(C)C(=O)Cc1ccccc1
InChIInChI=1S/C28H34ClN3O3/c1-19(2)35-28(34)26-20(3)30-21(4)32(27(26)23-13-9-14-24(29)18-23)16-10-15-31(5)25(33)17-22-11-7-6-8-12-22/h6-9,11-14,18-19,27H,10,15-17H2,1-5H3
InChIKeyMIUAUTBDFIGPQJ-UHFFFAOYSA-N
XLogP5.43
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.05
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylate (CID 11294897) is propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylate is CC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N1CCCN(C)C(=O)Cc1ccccc1.
What is the InChIKey of propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylate?
The InChIKey is MIUAUTBDFIGPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O3/c1-19(2)35-28(34)26-20(3)30-21(4)32(27(26)23-13-9-14-24(29)18-23)16-10-15-31(5)25(33)17-22-11-7-6-8-12-22/h6-9,11-14,18-19,27H,10,15-17H2,1-5H3.
What are the key properties of propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylate?
propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 496.05 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11294897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).