2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C28H35N3O5 — CID 42661035

IUPAC2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2ccc(NC(=O)C(CC)c3ccccc3)cc2)C(C(=O)OCCOC)=C1C
InChIInChI=1S/C28H35N3O5/c1-5-16-31-19(3)24(27(33)36-18-17-35-4)25(30-28(31)34)21-12-14-22(15-13-21)29-26(32)23(6-2)20-10-8-7-9-11-20/h7-15,23,25H,5-6,16-18H2,1-4H3,(H,29,32)(H,30,34)
InChIKeyURJCCTSZYKBAFA-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.76
Rot. Bonds11

About 2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661035) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661035
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2ccc(NC(=O)C(CC)c3ccccc3)cc2)C(C(=O)OCCOC)=C1C
InChIInChI=1S/C28H35N3O5/c1-5-16-31-19(3)24(27(33)36-18-17-35-4)25(30-28(31)34)21-12-14-22(15-13-21)29-26(32)23(6-2)20-10-8-7-9-11-20/h7-15,23,25H,5-6,16-18H2,1-4H3,(H,29,32)(H,30,34)
InChIKeyURJCCTSZYKBAFA-UHFFFAOYSA-N
XLogP4.76
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661035) is 2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2ccc(NC(=O)C(CC)c3ccccc3)cc2)C(C(=O)OCCOC)=C1C.
What is the InChIKey of 2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is URJCCTSZYKBAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-5-16-31-19(3)24(27(33)36-18-17-35-4)25(30-28(31)34)21-12-14-22(15-13-21)29-26(32)23(6-2)20-10-8-7-9-11-20/h7-15,23,25H,5-6,16-18H2,1-4H3,(H,29,32)(H,30,34).
What are the key properties of 2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).