N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C14H15N3O2 — CID 62746951

IUPACN-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1nccc(CNc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H15N3O2/c1-10-15-5-4-12(17-10)9-16-11-2-3-13-14(8-11)19-7-6-18-13/h2-5,8,16H,6-7,9H2,1H3
InChIKeyMZRAIVNTVISKPH-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.17
Rot. Bonds3

About N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 62746951) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID62746951
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1nccc(CNc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H15N3O2/c1-10-15-5-4-12(17-10)9-16-11-2-3-13-14(8-11)19-7-6-18-13/h2-5,8,16H,6-7,9H2,1H3
InChIKeyMZRAIVNTVISKPH-UHFFFAOYSA-N
XLogP2.17
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62747139
4-fluoro-3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62810194
4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 65435143
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 60727721
N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115652446
3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747500
N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 79507389
N,2-dimethyl-5-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide
CID 62747342
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine
CID 116903863
3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,2,4-oxadiazol-5-amine
CID 106659595
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 60696357

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 62746951) is N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Cc1nccc(CNc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is MZRAIVNTVISKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10-15-5-4-12(17-10)9-16-11-2-3-13-14(8-11)19-7-6-18-13/h2-5,8,16H,6-7,9H2,1H3.
What are the key properties of N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 257.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 62746951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).