1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene]

C21H25N3O2 — CID 50952558

IUPAC1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene]
SMILESCOCc1ncc(CN2CCCC3(C=Cc4ccccc4O3)CC2)cn1
InChIInChI=1S/C21H25N3O2/c1-25-16-20-22-13-17(14-23-20)15-24-11-4-8-21(10-12-24)9-7-18-5-2-3-6-19(18)26-21/h2-3,5-7,9,13-14H,4,8,10-12,15-16H2,1H3
InChIKeyZCDNRMOKQJIUKR-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.45
Rot. Bonds4

About 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene]

1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene] (PubChem CID 50952558) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene].

Molecular Properties

Compound Name1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene]
PubChem CID50952558
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene]
SMILESCOCc1ncc(CN2CCCC3(C=Cc4ccccc4O3)CC2)cn1
InChIInChI=1S/C21H25N3O2/c1-25-16-20-22-13-17(14-23-20)15-24-11-4-8-21(10-12-24)9-7-18-5-2-3-6-19(18)26-21/h2-3,5-7,9,13-14H,4,8,10-12,15-16H2,1H3
InChIKeyZCDNRMOKQJIUKR-UHFFFAOYSA-N
XLogP3.45
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene] with MolForge

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Related Compounds

3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol
CID 50958228
1'-benzylspiro[chromene-2,4'-piperidine]
CID 12887958
(4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene]
CID 97195341
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene]
CID 50961489
3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 95148314
(2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95125230
2-spiro[chromene-2,4'-piperidine]-1'-ylethanamine
CID 82046760
3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol
CID 50962193
2-spiro[chromene-2,4'-piperidine]-1'-ylacetic acid
CID 68981311
2-propan-2-yloxy-1-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]ethanone
CID 95122993
1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
CID 70718212
3-spiro[chromene-2,3'-pyrrolidine]-1'-ylpropanoic acid
CID 82047094

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene]?
The IUPAC name of 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene] (CID 50952558) is 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene].
What is the SMILES notation for 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene]?
The canonical SMILES for 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene] is COCc1ncc(CN2CCCC3(C=Cc4ccccc4O3)CC2)cn1.
What is the InChIKey of 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene]?
The InChIKey is ZCDNRMOKQJIUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-25-16-20-22-13-17(14-23-20)15-24-11-4-8-21(10-12-24)9-7-18-5-2-3-6-19(18)26-21/h2-3,5-7,9,13-14H,4,8,10-12,15-16H2,1H3.
What are the key properties of 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene]?
1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene] has a molecular weight of 351.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene] is sourced from PubChem (CID 50952558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).