N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide

C21H19FN4O3 — CID 109369835

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(NCc2ccc(F)cc2)cc(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H19FN4O3/c1-13-24-17(11-20(25-13)23-12-14-2-4-15(22)5-3-14)21(27)26-16-6-7-18-19(10-16)29-9-8-28-18/h2-7,10-11H,8-9,12H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyUPHLRYSKNUJRLY-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.56
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide (PubChem CID 109369835) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide
PubChem CID109369835
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(NCc2ccc(F)cc2)cc(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H19FN4O3/c1-13-24-17(11-20(25-13)23-12-14-2-4-15(22)5-3-14)21(27)26-16-6-7-18-19(10-16)29-9-8-28-18/h2-7,10-11H,8-9,12H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyUPHLRYSKNUJRLY-UHFFFAOYSA-N
XLogP3.56
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849965
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109348354
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(propylamino)pyrimidine-4-carboxamide
CID 109360146
N-(3,5-dimethylphenyl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109369791
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846783
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370519
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849463
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109211596
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370528
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849103
6-[(4-fluorophenyl)methylamino]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 109369846
N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189807

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide (CID 109369835) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide is Cc1nc(NCc2ccc(F)cc2)cc(C(=O)Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide?
The InChIKey is UPHLRYSKNUJRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-24-17(11-20(25-13)23-12-14-2-4-15(22)5-3-14)21(27)26-16-6-7-18-19(10-16)29-9-8-28-18/h2-7,10-11H,8-9,12H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109369835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).