4-N,6-N-bis[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]pyrimidine-4,6-dicarboxamide

C20H20N8O2+2 — CID 155517293

IUPAC4-N,6-N-bis[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]pyrimidine-4,6-dicarboxamide
SMILESC[n+]1ccc(/C=N/NC(=O)c2cc(C(=O)N/N=C/c3cc[n+](C)cc3)ncn2)cc1
InChIInChI=1S/C20H18N8O2/c1-27-7-3-15(4-8-27)12-23-25-19(29)17-11-18(22-14-21-17)20(30)26-24-13-16-5-9-28(2)10-6-16/h3-14H,1-2H3/p+2
InChIKeyXNSWWTNMUCWLJY-UHFFFAOYSA-P
MW404.43 g/mol
LogP-0.35
Rot. Bonds6

About 4-N,6-N-bis[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]pyrimidine-4,6-dicarboxamide

4-N,6-N-bis[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]pyrimidine-4,6-dicarboxamide (PubChem CID 155517293) has the molecular formula C20H20N8O2+2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-N,6-N-bis[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N,6-N-bis[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]pyrimidine-4,6-dicarboxamide
PubChem CID155517293
Molecular FormulaC20H20N8O2+2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name4-N,6-N-bis[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]pyrimidine-4,6-dicarboxamide
SMILESC[n+]1ccc(/C=N/NC(=O)c2cc(C(=O)N/N=C/c3cc[n+](C)cc3)ncn2)cc1
InChIInChI=1S/C20H18N8O2/c1-27-7-3-15(4-8-27)12-23-25-19(29)17-11-18(22-14-21-17)20(30)26-24-13-16-5-9-28(2)10-6-16/h3-14H,1-2H3/p+2
InChIKeyXNSWWTNMUCWLJY-UHFFFAOYSA-P
XLogP-0.35
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-N,6-N-bis(pyridin-4-ylmethylideneamino)pyrimidine-4,6-dicarboxamide
CID 158525802
4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide
CID 155564981
N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide
CID 5334007
N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide;hydroiodide
CID 126957688
methyl 4-[[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]benzoate
CID 3281330
methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate
CID 4090499
N-[(E)-(4-ethylphenyl)methylideneamino]-4-hydroxybenzamide
CID 6906079
4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 75967913
4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide;methanol
CID 139076899
5-tert-butyl-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5405278
N-[(Z)-benzylideneamino]-6-methylpyridine-3-carboxamide
CID 5370943
4-bromo-N-[(4-ethylphenyl)methylideneamino]benzamide
CID 725933

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N,6-N-bis[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]pyrimidine-4,6-dicarboxamide (CID 155517293) is 4-N,6-N-bis[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N,6-N-bis[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N,6-N-bis[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]pyrimidine-4,6-dicarboxamide is C[n+]1ccc(/C=N/NC(=O)c2cc(C(=O)N/N=C/c3cc[n+](C)cc3)ncn2)cc1.
What is the InChIKey of 4-N,6-N-bis[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]pyrimidine-4,6-dicarboxamide?
The InChIKey is XNSWWTNMUCWLJY-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H18N8O2/c1-27-7-3-15(4-8-27)12-23-25-19(29)17-11-18(22-14-21-17)20(30)26-24-13-16-5-9-28(2)10-6-16/h3-14H,1-2H3/p+2.
What are the key properties of 4-N,6-N-bis[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]pyrimidine-4,6-dicarboxamide?
4-N,6-N-bis[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]pyrimidine-4,6-dicarboxamide has a molecular weight of 404.43 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 155517293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).