N-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide

C17H17IN4O — CID 14722187

IUPACN-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide
SMILESCOc1ccc(Nc2nccc(-c3cc[n+](C)cc3)n2)cc1.[I-]
InChIInChI=1S/C17H17N4O.HI/c1-21-11-8-13(9-12-21)16-7-10-18-17(20-16)19-14-3-5-15(22-2)6-4-14;/h3-12H,1-2H3,(H,18,19,20);1H/q+1;/p-1
InChIKeyVZFKKKQQXURCLL-UHFFFAOYSA-M
MW420.25 g/mol
LogP-0.28
Rot. Bonds4

About N-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide

N-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide (PubChem CID 14722187) has the molecular formula C17H17IN4O and a molecular weight of 420.25 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide
PubChem CID14722187
Molecular FormulaC17H17IN4O
Molecular Weight420.25 g/mol
Exact Mass420.04
IUPAC NameN-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide
SMILESCOc1ccc(Nc2nccc(-c3cc[n+](C)cc3)n2)cc1.[I-]
InChIInChI=1S/C17H17N4O.HI/c1-21-11-8-13(9-12-21)16-7-10-18-17(20-16)19-14-3-5-15(22-2)6-4-14;/h3-12H,1-2H3,(H,18,19,20);1H/q+1;/p-1
InChIKeyVZFKKKQQXURCLL-UHFFFAOYSA-M
XLogP-0.28
TPSA50.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11667571
N-(4-methoxyphenyl)-4-thiophen-2-ylpyrimidin-2-amine
CID 14346981
methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate
CID 68901316
4-[4-(2-aminophenoxy)phenyl]-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 134155081
4-methoxy-N-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 164625490
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(4-methoxy-2-methylphenyl)benzamide
CID 58716815
4-[4-(ethylamino)phenyl]-N-(4-phenoxyphenyl)pyrimidin-2-amine
CID 143521008
N-(4-methylphenyl)-4-(4-phenylmethoxyphenyl)pyrimidin-2-amine
CID 66493776
N-(3-methoxyphenyl)-4-thiophen-3-ylpyrimidin-2-amine
CID 14347056
N-(3,5-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 10272121
5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide
CID 44525485
4-(2-methoxy-4-pyridinyl)-N-pyridin-4-ylpyrimidin-2-amine
CID 170970558

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide?
The IUPAC name of N-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide (CID 14722187) is N-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide?
The canonical SMILES for N-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide is COc1ccc(Nc2nccc(-c3cc[n+](C)cc3)n2)cc1.[I-].
What is the InChIKey of N-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide?
The InChIKey is VZFKKKQQXURCLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N4O.HI/c1-21-11-8-13(9-12-21)16-7-10-18-17(20-16)19-14-3-5-15(22-2)6-4-14;/h3-12H,1-2H3,(H,18,19,20);1H/q+1;/p-1.
What are the key properties of N-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide?
N-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide has a molecular weight of 420.25 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide is sourced from PubChem (CID 14722187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).