N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H23N5O3 — CID 122295408

IUPACN-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(N(C)C)nc(NCCNC(=O)C2COc3ccccc3O2)n1
InChIInChI=1S/C18H23N5O3/c1-12-10-16(23(2)3)22-18(21-12)20-9-8-19-17(24)15-11-25-13-6-4-5-7-14(13)26-15/h4-7,10,15H,8-9,11H2,1-3H3,(H,19,24)(H,20,21,22)
InChIKeyNHJMMEFVSNNTOP-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.22
Rot. Bonds6

About N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 122295408) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID122295408
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(N(C)C)nc(NCCNC(=O)C2COc3ccccc3O2)n1
InChIInChI=1S/C18H23N5O3/c1-12-10-16(23(2)3)22-18(21-12)20-9-8-19-17(24)15-11-25-13-6-4-5-7-14(13)26-15/h4-7,10,15H,8-9,11H2,1-3H3,(H,19,24)(H,20,21,22)
InChIKeyNHJMMEFVSNNTOP-UHFFFAOYSA-N
XLogP1.22
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122290131
(3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122289875
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 121075363
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,2-dimethylpropanamide
CID 121075291
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 122295436
N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51221370
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 122295416
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-pyrrol-1-ylacetamide
CID 122295487
N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 106140339
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 122295408) is N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc(N(C)C)nc(NCCNC(=O)C2COc3ccccc3O2)n1.
What is the InChIKey of N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NHJMMEFVSNNTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-12-10-16(23(2)3)22-18(21-12)20-9-8-19-17(24)15-11-25-13-6-4-5-7-14(13)26-15/h4-7,10,15H,8-9,11H2,1-3H3,(H,19,24)(H,20,21,22).
What are the key properties of N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 122295408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).