3-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C17H21N3O3 — CID 139012486

IUPAC3-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCOCc1nc(OC)cc(N2CCc3ccc(O)cc3CC2)n1
InChIInChI=1S/C17H21N3O3/c1-22-11-15-18-16(10-17(19-15)23-2)20-7-5-12-3-4-14(21)9-13(12)6-8-20/h3-4,9-10,21H,5-8,11H2,1-2H3
InChIKeyAQFHYULTSWYDDA-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.94
Rot. Bonds4

About 3-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol

3-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 139012486) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name3-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID139012486
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name3-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCOCc1nc(OC)cc(N2CCc3ccc(O)cc3CC2)n1
InChIInChI=1S/C17H21N3O3/c1-22-11-15-18-16(10-17(19-15)23-2)20-7-5-12-3-4-14(21)9-13(12)6-8-20/h3-4,9-10,21H,5-8,11H2,1-2H3
InChIKeyAQFHYULTSWYDDA-UHFFFAOYSA-N
XLogP1.94
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-3-phenylazetidin-3-ol
CID 138999238
N-cyclopropyl-1-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]piperidin-4-amine
CID 133381181
3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 80936724
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
CID 60968764
8-(methoxymethyl)-3-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 57096083
6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methoxymethyl)pyrimidin-4-amine
CID 113401386
3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 166186847
6-methoxy-2-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 82456558
tert-butyl 4-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 88860765
3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride
CID 154902827
3-[2-(methoxymethyl)-6-(4-pyridin-4-ylpiperidin-1-yl)pyrimidin-4-yl]cyclobutan-1-amine
CID 91782421
1-[6-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]piperidin-4-ol
CID 72891406

Frequently Asked Questions

What is the IUPAC name of 3-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of 3-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 139012486) is 3-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for 3-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for 3-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol is COCc1nc(OC)cc(N2CCc3ccc(O)cc3CC2)n1.
What is the InChIKey of 3-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is AQFHYULTSWYDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-22-11-15-18-16(10-17(19-15)23-2)20-7-5-12-3-4-14(21)9-13(12)6-8-20/h3-4,9-10,21H,5-8,11H2,1-2H3.
What are the key properties of 3-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
3-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 315.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 139012486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).