disodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate

C21H16N8Na2O7 — CID 68806842

IUPACdisodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate
SMILESNc1ncc(-c2ccc(C(=O)O)nc2)cn1.Nc1ncc(-c2ccc(C(=O)O)nc2)cn1.O=C([O-])[O-].[Na+].[Na+]
InChIInChI=1S/2C10H8N4O2.CH2O3.2Na/c2*11-10-13-4-7(5-14-10)6-1-2-8(9(15)16)12-3-6;2-1(3)4;;/h2*1-5H,(H,15,16)(H2,11,13,14);(H2,2,3,4);;/q;;;2*+1/p-2
InChIKeyBTKRJUNHNAEOGZ-UHFFFAOYSA-L
MW538.39 g/mol
LogP-6.80
Rot. Bonds4

About disodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate

disodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate (PubChem CID 68806842) has the molecular formula C21H16N8Na2O7 and a molecular weight of 538.39 g/mol. Its IUPAC name is disodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate.

Molecular Properties

Compound Namedisodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate
PubChem CID68806842
Molecular FormulaC21H16N8Na2O7
Molecular Weight538.39 g/mol
Exact Mass538.09
IUPAC Namedisodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate
SMILESNc1ncc(-c2ccc(C(=O)O)nc2)cn1.Nc1ncc(-c2ccc(C(=O)O)nc2)cn1.O=C([O-])[O-].[Na+].[Na+]
InChIInChI=1S/2C10H8N4O2.CH2O3.2Na/c2*11-10-13-4-7(5-14-10)6-1-2-8(9(15)16)12-3-6;2-1(3)4;;/h2*1-5H,(H,15,16)(H2,11,13,14);(H2,2,3,4);;/q;;;2*+1/p-2
InChIKeyBTKRJUNHNAEOGZ-UHFFFAOYSA-L
XLogP-6.80
TPSA267.17 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.39
LogP ≤ 5-6.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Related Compounds

CID 57569654
CID 57569654
CID 44453853
CID 44453853
CID 44453858
CID 44453858
CID 44453953
CID 44453953
CID 10039959
CID 10039959
CID 118237908
CID 118237908
CID 59736947
CID 59736947
CID 56867110
CID 56867110
CID 19711155
CID 19711155
CID 44633261
CID 44633261
CID 57561095
CID 57561095
CID 57569348
CID 57569348

Frequently Asked Questions

What is the IUPAC name of disodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate?
The IUPAC name of disodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate (CID 68806842) is disodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate.
What is the SMILES notation for disodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate?
The canonical SMILES for disodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate is Nc1ncc(-c2ccc(C(=O)O)nc2)cn1.Nc1ncc(-c2ccc(C(=O)O)nc2)cn1.O=C([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate?
The InChIKey is BTKRJUNHNAEOGZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H8N4O2.CH2O3.2Na/c2*11-10-13-4-7(5-14-10)6-1-2-8(9(15)16)12-3-6;2-1(3)4;;/h2*1-5H,(H,15,16)(H2,11,13,14);(H2,2,3,4);;/q;;;2*+1/p-2.
What are the key properties of disodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate?
disodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate has a molecular weight of 538.39 g/mol, XLogP of -6.80, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate is sourced from PubChem (CID 68806842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).