(5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium

C19H21N4O+ — CID 91433560

IUPAC(5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium
SMILESCc1ccc(N)cc1[N+](C)(Cc1ccccc1)c1nccc(=O)[nH]1
InChIInChI=1S/C19H20N4O/c1-14-8-9-16(20)12-17(14)23(2,13-15-6-4-3-5-7-15)19-21-11-10-18(24)22-19/h3-12H,13,20H2,1-2H3/p+1
InChIKeyHQAKYQNPKWQOHN-UHFFFAOYSA-O
MW321.40 g/mol
LogP3.13
Rot. Bonds4

About (5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium

(5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium (PubChem CID 91433560) has the molecular formula C19H21N4O+ and a molecular weight of 321.40 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium
PubChem CID91433560
Molecular FormulaC19H21N4O+
Molecular Weight321.40 g/mol
Exact Mass321.17
IUPAC Name(5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium
SMILESCc1ccc(N)cc1[N+](C)(Cc1ccccc1)c1nccc(=O)[nH]1
InChIInChI=1S/C19H20N4O/c1-14-8-9-16(20)12-17(14)23(2,13-15-6-4-3-5-7-15)19-21-11-10-18(24)22-19/h3-12H,13,20H2,1-2H3/p+1
InChIKeyHQAKYQNPKWQOHN-UHFFFAOYSA-O
XLogP3.13
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium?
The IUPAC name of (5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium (CID 91433560) is (5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium.
What is the SMILES notation for (5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium?
The canonical SMILES for (5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium is Cc1ccc(N)cc1[N+](C)(Cc1ccccc1)c1nccc(=O)[nH]1.
What is the InChIKey of (5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium?
The InChIKey is HQAKYQNPKWQOHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O/c1-14-8-9-16(20)12-17(14)23(2,13-15-6-4-3-5-7-15)19-21-11-10-18(24)22-19/h3-12H,13,20H2,1-2H3/p+1.
What are the key properties of (5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium?
(5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium has a molecular weight of 321.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium is sourced from PubChem (CID 91433560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).