2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid

C15H15N3O3 — CID 107553920

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C15H15N3O3/c1-10-8-12(14(19)20)17-15(16-10)18-6-7-21-13-5-3-2-4-11(13)9-18/h2-5,8H,6-7,9H2,1H3,(H,19,20)
InChIKeyHUMSXHUHSDTRGK-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.88
Rot. Bonds2

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid (PubChem CID 107553920) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid
PubChem CID107553920
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C15H15N3O3/c1-10-8-12(14(19)20)17-15(16-10)18-6-7-21-13-5-3-2-4-11(13)9-18/h2-5,8H,6-7,9H2,1H3,(H,19,20)
InChIKeyHUMSXHUHSDTRGK-UHFFFAOYSA-N
XLogP1.88
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid
CID 63190487
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424418
6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 80812613
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
CID 63193098
4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 63192669
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-6-methylpyrimidine-4-carboxamide
CID 109329545
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine
CID 66277114
ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate
CID 80569082
4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
CID 63190582
2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidine-4-carboxylic acid
CID 131107872
2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547264
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109330561

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid (CID 107553920) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCOc3ccccc3C2)n1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is HUMSXHUHSDTRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10-8-12(14(19)20)17-15(16-10)18-6-7-21-13-5-3-2-4-11(13)9-18/h2-5,8H,6-7,9H2,1H3,(H,19,20).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107553920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).