N-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide

C21H22FN3O4 — CID 123554877

IUPACN-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide
SMILESCOc1cc(C)c(NC(=O)C2C=NC(=O)N(C)C2c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H22FN3O4/c1-12-9-17(28-3)18(29-4)10-16(12)24-20(26)15-11-23-21(27)25(2)19(15)13-5-7-14(22)8-6-13/h5-11,15,19H,1-4H3,(H,24,26)
InChIKeyMITLDBOBWXLUSV-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.58
Rot. Bonds5

About N-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide

N-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide (PubChem CID 123554877) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is N-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide
PubChem CID123554877
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC NameN-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide
SMILESCOc1cc(C)c(NC(=O)C2C=NC(=O)N(C)C2c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H22FN3O4/c1-12-9-17(28-3)18(29-4)10-16(12)24-20(26)15-11-23-21(27)25(2)19(15)13-5-7-14(22)8-6-13/h5-11,15,19H,1-4H3,(H,24,26)
InChIKeyMITLDBOBWXLUSV-UHFFFAOYSA-N
XLogP3.58
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide?
The IUPAC name of N-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide (CID 123554877) is N-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for N-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide?
The canonical SMILES for N-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide is COc1cc(C)c(NC(=O)C2C=NC(=O)N(C)C2c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide?
The InChIKey is MITLDBOBWXLUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-12-9-17(28-3)18(29-4)10-16(12)24-20(26)15-11-23-21(27)25(2)19(15)13-5-7-14(22)8-6-13/h5-11,15,19H,1-4H3,(H,24,26).
What are the key properties of N-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide?
N-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 123554877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).