4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C18H18N4O2S — CID 56708295

IUPAC4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(c2ccnc(N)n2)CCO3)s1
InChIInChI=1S/C18H18N4O2S/c1-11-2-3-15(25-11)12-8-13-10-22(16-4-5-20-18(19)21-16)6-7-24-17(13)14(23)9-12/h2-5,8-9,23H,6-7,10H2,1H3,(H2,19,20,21)
InChIKeyAOECPKXLWRJBMT-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.20
Rot. Bonds2

About 4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56708295) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56708295
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(c2ccnc(N)n2)CCO3)s1
InChIInChI=1S/C18H18N4O2S/c1-11-2-3-15(25-11)12-8-13-10-22(16-4-5-20-18(19)21-16)6-7-24-17(13)14(23)9-12/h2-5,8-9,23H,6-7,10H2,1H3,(H2,19,20,21)
InChIKeyAOECPKXLWRJBMT-UHFFFAOYSA-N
XLogP3.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56719362
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone
CID 56742082
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 56717037
methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate
CID 95227535
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone
CID 56751786
(2S)-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylbutan-1-one
CID 95228854
4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738140
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 56709474
methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate
CID 95201616
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-oxolan-2-yl]methanone
CID 56718784
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone
CID 95219525
4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95205840

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56708295) is 4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Cc1ccc(-c2cc(O)c3c(c2)CN(c2ccnc(N)n2)CCO3)s1.
What is the InChIKey of 4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is AOECPKXLWRJBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11-2-3-15(25-11)12-8-13-10-22(16-4-5-20-18(19)21-16)6-7-24-17(13)14(23)9-12/h2-5,8-9,23H,6-7,10H2,1H3,(H2,19,20,21).
What are the key properties of 4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 354.44 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56708295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).