6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine

C15H16ClN3O2 — CID 133385486

IUPAC6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine
SMILESCc1nc(Cl)cc(NCc2cccc3c2OCCCO3)n1
InChIInChI=1S/C15H16ClN3O2/c1-10-18-13(16)8-14(19-10)17-9-11-4-2-5-12-15(11)21-7-3-6-20-12/h2,4-5,8H,3,6-7,9H2,1H3,(H,17,18,19)
InChIKeyOHCNBGNXDIHMTI-UHFFFAOYSA-N
MW305.77 g/mol
LogP3.21
Rot. Bonds3

About 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine

6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine (PubChem CID 133385486) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine
PubChem CID133385486
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine
SMILESCc1nc(Cl)cc(NCc2cccc3c2OCCCO3)n1
InChIInChI=1S/C15H16ClN3O2/c1-10-18-13(16)8-14(19-10)17-9-11-4-2-5-12-15(11)21-7-3-6-20-12/h2,4-5,8H,3,6-7,9H2,1H3,(H,17,18,19)
InChIKeyOHCNBGNXDIHMTI-UHFFFAOYSA-N
XLogP3.21
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine with MolForge

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Related Compounds

3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline
CID 43583335
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 133472801
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine
CID 133385646
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline
CID 43583469
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 133385590
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine
CID 133385669
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine
CID 136572121
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid
CID 122054456
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133385618
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43583497
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylpyridin-3-amine
CID 65485503
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyrazine-2-carboxamide
CID 133385526

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine (CID 133385486) is 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine is Cc1nc(Cl)cc(NCc2cccc3c2OCCCO3)n1.
What is the InChIKey of 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine?
The InChIKey is OHCNBGNXDIHMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-10-18-13(16)8-14(19-10)17-9-11-4-2-5-12-15(11)21-7-3-6-20-12/h2,4-5,8H,3,6-7,9H2,1H3,(H,17,18,19).
What are the key properties of 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine?
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine has a molecular weight of 305.77 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 133385486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).