4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine

C17H21N3O3 — CID 72838583

IUPAC4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine
SMILESCOc1cc(OC)nc(NCC2CCOc3ccccc3C2)n1
InChIInChI=1S/C17H21N3O3/c1-21-15-10-16(22-2)20-17(19-15)18-11-12-7-8-23-14-6-4-3-5-13(14)9-12/h3-6,10,12H,7-9,11H2,1-2H3,(H,18,19,20)
InChIKeyVZWOPIDKDGLYAS-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.55
Rot. Bonds5

About 4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine

4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine (PubChem CID 72838583) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine
PubChem CID72838583
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine
SMILESCOc1cc(OC)nc(NCC2CCOc3ccccc3C2)n1
InChIInChI=1S/C17H21N3O3/c1-21-15-10-16(22-2)20-17(19-15)18-11-12-7-8-23-14-6-4-3-5-13(14)9-12/h3-6,10,12H,7-9,11H2,1-2H3,(H,18,19,20)
InChIKeyVZWOPIDKDGLYAS-UHFFFAOYSA-N
XLogP2.55
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-propan-2-yl-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,2,4-oxadiazol-3-amine
CID 97456864
5-propan-2-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,4-oxadiazol-3-amine
CID 72940584
N-(cyclopentylmethyl)-4,6-dimethoxypyrimidin-2-amine
CID 113278339
4,6-dimethoxy-N-[(1-methylpiperidin-4-yl)methyl]pyrimidin-2-amine
CID 115355062
5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
CID 118780035
1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
CID 72854815
7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452
2-(3-methyl-1,2-oxazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72901594
4-methoxy-6-methyl-N-[(4-methylcyclohexyl)methyl]pyrimidin-2-amine
CID 112637620
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide
CID 74242329
1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide
CID 72888259
4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide
CID 72905660

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine (CID 72838583) is 4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine is COc1cc(OC)nc(NCC2CCOc3ccccc3C2)n1.
What is the InChIKey of 4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine?
The InChIKey is VZWOPIDKDGLYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-21-15-10-16(22-2)20-17(19-15)18-11-12-7-8-23-14-6-4-3-5-13(14)9-12/h3-6,10,12H,7-9,11H2,1-2H3,(H,18,19,20).
What are the key properties of 4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine?
4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine has a molecular weight of 315.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 72838583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).