carboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid

C11H8ClFN6O6S — CID 87453405

IUPACcarboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid
SMILESO=C(O)N(C(=O)O)N(C(=O)O)c1nc(Cl)nc(NCc2nccs2)c1F
InChIInChI=1S/C11H8ClFN6O6S/c12-8-16-6(15-3-4-14-1-2-26-4)5(13)7(17-8)18(9(20)21)19(10(22)23)11(24)25/h1-2H,3H2,(H,20,21)(H,22,23)(H,24,25)(H,15,16,17)
InChIKeyHZKVONUNDPVDJH-UHFFFAOYSA-N
MW406.74 g/mol
LogP2.40
Rot. Bonds4

About carboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid

carboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid (PubChem CID 87453405) has the molecular formula C11H8ClFN6O6S and a molecular weight of 406.74 g/mol. Its IUPAC name is carboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid.

Molecular Properties

Compound Namecarboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid
PubChem CID87453405
Molecular FormulaC11H8ClFN6O6S
Molecular Weight406.74 g/mol
Exact Mass405.99
IUPAC Namecarboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid
SMILESO=C(O)N(C(=O)O)N(C(=O)O)c1nc(Cl)nc(NCc2nccs2)c1F
InChIInChI=1S/C11H8ClFN6O6S/c12-8-16-6(15-3-4-14-1-2-26-4)5(13)7(17-8)18(9(20)21)19(10(22)23)11(24)25/h1-2H,3H2,(H,20,21)(H,22,23)(H,24,25)(H,15,16,17)
InChIKeyHZKVONUNDPVDJH-UHFFFAOYSA-N
XLogP2.40
TPSA169.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.74
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid?
The IUPAC name of carboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid (CID 87453405) is carboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid.
What is the SMILES notation for carboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid?
The canonical SMILES for carboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid is O=C(O)N(C(=O)O)N(C(=O)O)c1nc(Cl)nc(NCc2nccs2)c1F.
What is the InChIKey of carboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid?
The InChIKey is HZKVONUNDPVDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN6O6S/c12-8-16-6(15-3-4-14-1-2-26-4)5(13)7(17-8)18(9(20)21)19(10(22)23)11(24)25/h1-2H,3H2,(H,20,21)(H,22,23)(H,24,25)(H,15,16,17).
What are the key properties of carboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid?
carboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid has a molecular weight of 406.74 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid is sourced from PubChem (CID 87453405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).