N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide

C22H22N4O3 — CID 112849103

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
SMILESCc1cc(C)cc(Nc2cc(C(=O)Nc3ccc4c(c3)OCCO4)nc(C)n2)c1
InChIInChI=1S/C22H22N4O3/c1-13-8-14(2)10-17(9-13)25-21-12-18(23-15(3)24-21)22(27)26-16-4-5-19-20(11-16)29-7-6-28-19/h4-5,8-12H,6-7H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyBNXCTBWYYKLFCN-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.17
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide (PubChem CID 112849103) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
PubChem CID112849103
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
SMILESCc1cc(C)cc(Nc2cc(C(=O)Nc3ccc4c(c3)OCCO4)nc(C)n2)c1
InChIInChI=1S/C22H22N4O3/c1-13-8-14(2)10-17(9-13)25-21-12-18(23-15(3)24-21)22(27)26-16-4-5-19-20(11-16)29-7-6-28-19/h4-5,8-12H,6-7H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyBNXCTBWYYKLFCN-UHFFFAOYSA-N
XLogP4.17
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.17
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
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849463
N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 112848247
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 112848176
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(propylamino)pyrimidine-4-carboxamide
CID 109360146
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849383
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846783
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylanilino)pyridine-2-carboxamide
CID 109219984
N-(3,4-dimethoxyphenyl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849092
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109369835
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)-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109366985

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide (CID 112849103) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide is Cc1cc(C)cc(Nc2cc(C(=O)Nc3ccc4c(c3)OCCO4)nc(C)n2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide?
The InChIKey is BNXCTBWYYKLFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13-8-14(2)10-17(9-13)25-21-12-18(23-15(3)24-21)22(27)26-16-4-5-19-20(11-16)29-7-6-28-19/h4-5,8-12H,6-7H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 4.17, 4 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-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 112849103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).