6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide

C21H20N4O3 — CID 112848176

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc3c(c2)OCCO3)cc(C(=O)Nc2ccccc2C)n1
InChIInChI=1S/C21H20N4O3/c1-13-5-3-4-6-16(13)25-21(26)17-12-20(23-14(2)22-17)24-15-7-8-18-19(11-15)28-10-9-27-18/h3-8,11-12H,9-10H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyQLGUGRSUFDCPET-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.86
Rot. Bonds4

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide

6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide (PubChem CID 112848176) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
PubChem CID112848176
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc3c(c2)OCCO3)cc(C(=O)Nc2ccccc2C)n1
InChIInChI=1S/C21H20N4O3/c1-13-5-3-4-6-16(13)25-21(26)17-12-20(23-14(2)22-17)24-15-7-8-18-19(11-15)28-10-9-27-18/h3-8,11-12H,9-10H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyQLGUGRSUFDCPET-UHFFFAOYSA-N
XLogP3.86
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849383
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849965
6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112848902
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849103
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849463
6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850220
N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 112848247
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049332
ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 112848178
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methylphenyl)pyridine-2,4-dicarboxamide
CID 109091039
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(propylamino)pyrimidine-4-carboxamide
CID 109360146
N-(2-chlorophenyl)-2-methyl-6-(2-methylanilino)pyrimidine-4-carboxamide
CID 112848065

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide (CID 112848176) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide is Cc1nc(Nc2ccc3c(c2)OCCO3)cc(C(=O)Nc2ccccc2C)n1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide?
The InChIKey is QLGUGRSUFDCPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-5-3-4-6-16(13)25-21(26)17-12-20(23-14(2)22-17)24-15-7-8-18-19(11-15)28-10-9-27-18/h3-8,11-12H,9-10H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide?
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 112848176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).