4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid

C14H20N4O4 — CID 138383212

IUPAC4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2CCOCC(C(=O)O)C2)nc(N)n1
InChIInChI=1S/C14H20N4O4/c1-8(2)10-5-11(17-14(15)16-10)12(19)18-3-4-22-7-9(6-18)13(20)21/h5,8-9H,3-4,6-7H2,1-2H3,(H,20,21)(H2,15,16,17)
InChIKeyFYEZQVJUSISIHJ-UHFFFAOYSA-N
MW308.34 g/mol
LogP0.36
Rot. Bonds3

About 4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid

4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid (PubChem CID 138383212) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid.

Molecular Properties

Compound Name4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid
PubChem CID138383212
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2CCOCC(C(=O)O)C2)nc(N)n1
InChIInChI=1S/C14H20N4O4/c1-8(2)10-5-11(17-14(15)16-10)12(19)18-3-4-22-7-9(6-18)13(20)21/h5,8-9H,3-4,6-7H2,1-2H3,(H,20,21)(H2,15,16,17)
InChIKeyFYEZQVJUSISIHJ-UHFFFAOYSA-N
XLogP0.36
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-amino-6-propan-2-ylpyrimidin-4-yl)-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 91798019
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 70723605
[1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-naphthalen-2-ylmethanone
CID 45245706
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(2-morpholin-4-yl-6-propan-2-ylpyrimidin-4-yl)methanone
CID 97416104
[(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 125168841
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(2-piperidin-1-yl-6-propan-2-ylpyrimidin-4-yl)methanone
CID 97416235
4-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-1,4-oxazepane-6-carboxylic acid
CID 138379369
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
CID 163316633
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methanone
CID 86285901
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone
CID 169412652
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 25289249
(2-amino-6-propan-2-ylpyrimidin-4-yl)-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
CID 163318190

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid?
The IUPAC name of 4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid (CID 138383212) is 4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid.
What is the SMILES notation for 4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid?
The canonical SMILES for 4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid is CC(C)c1cc(C(=O)N2CCOCC(C(=O)O)C2)nc(N)n1.
What is the InChIKey of 4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid?
The InChIKey is FYEZQVJUSISIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-8(2)10-5-11(17-14(15)16-10)12(19)18-3-4-22-7-9(6-18)13(20)21/h5,8-9H,3-4,6-7H2,1-2H3,(H,20,21)(H2,15,16,17).
What are the key properties of 4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid?
4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid is sourced from PubChem (CID 138383212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).