2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid

C12H15N3O3 — CID 107553724

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(N2CCOC3CCCC32)n1
InChIInChI=1S/C12H15N3O3/c16-11(17)8-4-5-13-12(14-8)15-6-7-18-10-3-1-2-9(10)15/h4-5,9-10H,1-3,6-7H2,(H,16,17)
InChIKeyOJXKOIWXTKGHSO-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.93
Rot. Bonds2

About 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid (PubChem CID 107553724) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid
PubChem CID107553724
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(N2CCOC3CCCC32)n1
InChIInChI=1S/C12H15N3O3/c16-11(17)8-4-5-13-12(14-8)15-6-7-18-10-3-1-2-9(10)15/h4-5,9-10H,1-3,6-7H2,(H,16,17)
InChIKeyOJXKOIWXTKGHSO-UHFFFAOYSA-N
XLogP0.93
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-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

(4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 98775699
6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylic acid
CID 66449301
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 167808639
2-(2-ethylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553615
(4aR,6S,8aR)-N,N-dimethyl-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 171317128
2-[2-(cyclopropylamino)morpholin-4-yl]pyrimidine-4-carboxylic acid
CID 175373941
4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 107082323
2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553688
2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553915
2-cyclobutylpyrimidine-4-carboxylic acid
CID 64985955
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691027
2-(4-methoxy-2-methylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 114221598

Frequently Asked Questions

What is the IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid (CID 107553724) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(N2CCOC3CCCC32)n1.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid?
The InChIKey is OJXKOIWXTKGHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-11(17)8-4-5-13-12(14-8)15-6-7-18-10-3-1-2-9(10)15/h4-5,9-10H,1-3,6-7H2,(H,16,17).
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107553724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).