2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid

C13H15ClN4O3 — CID 156776380

IUPAC2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Cl)nc1NN1C2CCC3(CC2)COC13
InChIInChI=1S/C13H15ClN4O3/c14-12-15-5-8(10(19)20)9(16-12)17-18-7-1-3-13(4-2-7)6-21-11(13)18/h5,7,11H,1-4,6H2,(H,19,20)(H,15,16,17)
InChIKeyRQMFXMGCZLTKPF-UHFFFAOYSA-N
MW310.74 g/mol
LogP1.76
Rot. Bonds3

About 2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid

2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid (PubChem CID 156776380) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid
PubChem CID156776380
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Cl)nc1NN1C2CCC3(CC2)COC13
InChIInChI=1S/C13H15ClN4O3/c14-12-15-5-8(10(19)20)9(16-12)17-18-7-1-3-13(4-2-7)6-21-11(13)18/h5,7,11H,1-4,6H2,(H,19,20)(H,15,16,17)
InChIKeyRQMFXMGCZLTKPF-UHFFFAOYSA-N
XLogP1.76
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

4-[(4-aminocyclohexyl)amino]-2-chloropyrimidine-5-carboxylic acid
CID 89127830
2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid
CID 156776378
[2-chloro-4-(cyclopropylamino)pyrimidin-5-yl]-silylmethanone
CID 162245679
2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid
CID 71501536
2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid
CID 146273886
4-amino-2-chloropyrimidine-5-carboxylic acid
CID 46863895
methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate
CID 135200676
2-chloro-N-(2,6-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 114043393
4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 71237155
2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 58315427
2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158603759
ethyl 2-chloro-4-(cyclohexylamino)pyrimidine-5-carboxylate
CID 135151263

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid (CID 156776380) is 2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(Cl)nc1NN1C2CCC3(CC2)COC13.
What is the InChIKey of 2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid?
The InChIKey is RQMFXMGCZLTKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3/c14-12-15-5-8(10(19)20)9(16-12)17-18-7-1-3-13(4-2-7)6-21-11(13)18/h5,7,11H,1-4,6H2,(H,19,20)(H,15,16,17).
What are the key properties of 2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid?
2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid has a molecular weight of 310.74 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-oxa-5-azatricyclo[4.2.2.01,4]decan-5-ylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 156776380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).