N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C24H27N5O3 — CID 122288400

IUPACN-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCCN(CC)c1cc(C)nc(Nc2ccc(NC(=O)c3cccc4c3OCCO4)cc2)n1
InChIInChI=1S/C24H27N5O3/c1-4-29(5-2)21-15-16(3)25-24(28-21)27-18-11-9-17(10-12-18)26-23(30)19-7-6-8-20-22(19)32-14-13-31-20/h6-12,15H,4-5,13-14H2,1-3H3,(H,26,30)(H,25,27,28)
InChIKeyDBWDOQLFUJJJKM-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.40
Rot. Bonds7

About N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 122288400) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID122288400
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC NameN-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCCN(CC)c1cc(C)nc(Nc2ccc(NC(=O)c3cccc4c3OCCO4)cc2)n1
InChIInChI=1S/C24H27N5O3/c1-4-29(5-2)21-15-16(3)25-24(28-21)27-18-11-9-17(10-12-18)26-23(30)19-7-6-8-20-22(19)32-14-13-31-20/h6-12,15H,4-5,13-14H2,1-3H3,(H,26,30)(H,25,27,28)
InChIKeyDBWDOQLFUJJJKM-UHFFFAOYSA-N
XLogP4.40
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide with MolForge

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Related Compounds

N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-phenylbenzamide
CID 18566738
N-[3-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112924147
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide
CID 122288391
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide
CID 122288395
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-methyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122288428
N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114307285
(2S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 122288447
2-(benzimidazol-1-yl)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 122288252
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,4-dimethylbenzamide
CID 121032306
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-methylbenzamide
CID 27537410
4-N,4-N-diethyl-6-methyl-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112924138
(3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide
CID 122288414

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 122288400) is N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CCN(CC)c1cc(C)nc(Nc2ccc(NC(=O)c3cccc4c3OCCO4)cc2)n1.
What is the InChIKey of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is DBWDOQLFUJJJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-4-29(5-2)21-15-16(3)25-24(28-21)27-18-11-9-17(10-12-18)26-23(30)19-7-6-8-20-22(19)32-14-13-31-20/h6-12,15H,4-5,13-14H2,1-3H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 122288400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).