pyridine-2-carboxylate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine

C20H23N5O5 — CID 139059358

IUPACpyridine-2-carboxylate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine
SMILESCOc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC.O=C([O-])c1ccccn1
InChIInChI=1S/C14H18N4O3.C6H5NO2/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;8-6(9)5-3-1-2-4-7-5/h5-7H,4H2,1-3H3,(H4,15,16,17,18);1-4H,(H,8,9)
InChIKeyQTFGNCFWHVHPJS-UHFFFAOYSA-N
MW413.43 g/mol
LogP0.12
Rot. Bonds6

About pyridine-2-carboxylate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine

pyridine-2-carboxylate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine (PubChem CID 139059358) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is pyridine-2-carboxylate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine.

Molecular Properties

Compound Namepyridine-2-carboxylate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine
PubChem CID139059358
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Namepyridine-2-carboxylate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine
SMILESCOc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC.O=C([O-])c1ccccn1
InChIInChI=1S/C14H18N4O3.C6H5NO2/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;8-6(9)5-3-1-2-4-7-5/h5-7H,4H2,1-3H3,(H4,15,16,17,18);1-4H,(H,8,9)
InChIKeyQTFGNCFWHVHPJS-UHFFFAOYSA-N
XLogP0.12
TPSA159.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of pyridine-2-carboxylate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine?
The IUPAC name of pyridine-2-carboxylate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine (CID 139059358) is pyridine-2-carboxylate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine.
What is the SMILES notation for pyridine-2-carboxylate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine?
The canonical SMILES for pyridine-2-carboxylate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine is COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC.O=C([O-])c1ccccn1.
What is the InChIKey of pyridine-2-carboxylate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine?
The InChIKey is QTFGNCFWHVHPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3.C6H5NO2/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;8-6(9)5-3-1-2-4-7-5/h5-7H,4H2,1-3H3,(H4,15,16,17,18);1-4H,(H,8,9).
What are the key properties of pyridine-2-carboxylate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine?
pyridine-2-carboxylate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine has a molecular weight of 413.43 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-2-carboxylate;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine is sourced from PubChem (CID 139059358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).