N-benzyl-6-methyl-2-oxo-4-(2-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide

C22H23N3O3 — CID 2979937

IUPACN-benzyl-6-methyl-2-oxo-4-(2-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESC=CCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)NCc1ccccc1
InChIInChI=1S/C22H23N3O3/c1-3-13-28-18-12-8-7-11-17(18)20-19(15(2)24-22(27)25-20)21(26)23-14-16-9-5-4-6-10-16/h3-12,20H,1,13-14H2,2H3,(H,23,26)(H2,24,25,27)
InChIKeyYOWFDTNNFXDUFA-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.20
Rot. Bonds7

About N-benzyl-6-methyl-2-oxo-4-(2-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-benzyl-6-methyl-2-oxo-4-(2-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2979937) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-benzyl-6-methyl-2-oxo-4-(2-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-methyl-2-oxo-4-(2-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2979937
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC NameN-benzyl-6-methyl-2-oxo-4-(2-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESC=CCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)NCc1ccccc1
InChIInChI=1S/C22H23N3O3/c1-3-13-28-18-12-8-7-11-17(18)20-19(15(2)24-22(27)25-20)21(26)23-14-16-9-5-4-6-10-16/h3-12,20H,1,13-14H2,2H3,(H,23,26)(H2,24,25,27)
InChIKeyYOWFDTNNFXDUFA-UHFFFAOYSA-N
XLogP3.20
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-methyl-2-oxo-4-(2-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-6-methyl-2-oxo-4-(2-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2979937) is N-benzyl-6-methyl-2-oxo-4-(2-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-6-methyl-2-oxo-4-(2-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-6-methyl-2-oxo-4-(2-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is C=CCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-6-methyl-2-oxo-4-(2-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is YOWFDTNNFXDUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-13-28-18-12-8-7-11-17(18)20-19(15(2)24-22(27)25-20)21(26)23-14-16-9-5-4-6-10-16/h3-12,20H,1,13-14H2,2H3,(H,23,26)(H2,24,25,27).
What are the key properties of N-benzyl-6-methyl-2-oxo-4-(2-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-benzyl-6-methyl-2-oxo-4-(2-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-methyl-2-oxo-4-(2-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2979937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).