4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C21H22N4O4 — CID 2962447

IUPAC4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)C(c2ccccc2OCC(N)=O)NC(=O)N1
InChIInChI=1S/C21H22N4O4/c1-13-18(20(27)23-11-14-7-3-2-4-8-14)19(25-21(28)24-13)15-9-5-6-10-16(15)29-12-17(22)26/h2-10,19H,11-12H2,1H3,(H2,22,26)(H,23,27)(H2,24,25,28)
InChIKeyQGMOBIMLJYXKST-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.50
Rot. Bonds7

About 4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2962447) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2962447
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)C(c2ccccc2OCC(N)=O)NC(=O)N1
InChIInChI=1S/C21H22N4O4/c1-13-18(20(27)23-11-14-7-3-2-4-8-14)19(25-21(28)24-13)15-9-5-6-10-16(15)29-12-17(22)26/h2-10,19H,11-12H2,1H3,(H2,22,26)(H,23,27)(H2,24,25,28)
InChIKeyQGMOBIMLJYXKST-UHFFFAOYSA-N
XLogP1.50
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2962447) is 4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2OCC(N)=O)NC(=O)N1.
What is the InChIKey of 4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is QGMOBIMLJYXKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13-18(20(27)23-11-14-7-3-2-4-8-14)19(25-21(28)24-13)15-9-5-6-10-16(15)29-12-17(22)26/h2-10,19H,11-12H2,1H3,(H2,22,26)(H,23,27)(H2,24,25,28).
What are the key properties of 4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 1.50, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2962447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).