6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide

C22H22N4O3 — CID 112849463

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCCc1ccc(NC(=O)c2cc(Nc3ccc4c(c3)OCCO4)nc(C)n2)cc1
InChIInChI=1S/C22H22N4O3/c1-3-15-4-6-16(7-5-15)26-22(27)18-13-21(24-14(2)23-18)25-17-8-9-19-20(12-17)29-11-10-28-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyXCWWWEWMVLLBNK-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.11
Rot. Bonds5

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide

6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide (PubChem CID 112849463) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
PubChem CID112849463
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCCc1ccc(NC(=O)c2cc(Nc3ccc4c(c3)OCCO4)nc(C)n2)cc1
InChIInChI=1S/C22H22N4O3/c1-3-15-4-6-16(7-5-15)26-22(27)18-13-21(24-14(2)23-18)25-17-8-9-19-20(12-17)29-11-10-28-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyXCWWWEWMVLLBNK-UHFFFAOYSA-N
XLogP4.11
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.11
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-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849383
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109357395
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849103
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370519
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109369835
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846783
6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849468
N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 112848247
N-(4-ethylphenyl)-2-methyl-6-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 112849449

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide (CID 112849463) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide is CCc1ccc(NC(=O)c2cc(Nc3ccc4c(c3)OCCO4)nc(C)n2)cc1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is XCWWWEWMVLLBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-15-4-6-16(7-5-15)26-22(27)18-13-21(24-14(2)23-18)25-17-8-9-19-20(12-17)29-11-10-28-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide?
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 4.11, 5 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)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 112849463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).