4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid

C14H21N3O3 — CID 138377685

IUPAC4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid
SMILESCC(C)c1nccc(CN2CCOCC(C(=O)O)C2)n1
InChIInChI=1S/C14H21N3O3/c1-10(2)13-15-4-3-12(16-13)8-17-5-6-20-9-11(7-17)14(18)19/h3-4,10-11H,5-9H2,1-2H3,(H,18,19)
InChIKeyPKVVCYYKPWBRLY-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.13
Rot. Bonds4

About 4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid

4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid (PubChem CID 138377685) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid.

Molecular Properties

Compound Name4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid
PubChem CID138377685
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid
SMILESCC(C)c1nccc(CN2CCOCC(C(=O)O)C2)n1
InChIInChI=1S/C14H21N3O3/c1-10(2)13-15-4-3-12(16-13)8-17-5-6-20-9-11(7-17)14(18)19/h3-4,10-11H,5-9H2,1-2H3,(H,18,19)
InChIKeyPKVVCYYKPWBRLY-UHFFFAOYSA-N
XLogP1.13
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone
CID 95896053
2-[5-[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126447477
2-methyl-8-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56915746
2,2-dimethyl-N-[[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
CID 95202302
N-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 95209422
1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone
CID 56899461
(3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone
CID 95550630
4-[[(3R,4R)-4-(dimethylsulfamoylamino)-3-hydroxypiperidin-1-yl]methyl]-2-propan-2-ylpyrimidine
CID 118765711
8-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 56866442
4-[[2,6-di(propan-2-yl)pyrimidin-4-yl]methyl]morpholine
CID 138579238
azepan-1-yl-[(3R)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone
CID 92612882
2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
CID 133132494

Frequently Asked Questions

What is the IUPAC name of 4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid?
The IUPAC name of 4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid (CID 138377685) is 4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid.
What is the SMILES notation for 4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid?
The canonical SMILES for 4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid is CC(C)c1nccc(CN2CCOCC(C(=O)O)C2)n1.
What is the InChIKey of 4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid?
The InChIKey is PKVVCYYKPWBRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(2)13-15-4-3-12(16-13)8-17-5-6-20-9-11(7-17)14(18)19/h3-4,10-11H,5-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid?
4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid is sourced from PubChem (CID 138377685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).