2-amino-3-methylphenol;2-ethoxypyridine;4-hydroxy-1H-quinolin-2-one;1H-pyrimidin-2-one

C27H29N5O5 — CID 174784214

IUPAC2-amino-3-methylphenol;2-ethoxypyridine;4-hydroxy-1H-quinolin-2-one;1H-pyrimidin-2-one
SMILESCCOc1ccccn1.Cc1cccc(O)c1N.O=c1cc(O)c2ccccc2[nH]1.O=c1nccc[nH]1
InChIInChI=1S/C9H7NO2.2C7H9NO.C4H4N2O/c11-8-5-9(12)10-7-4-2-1-3-6(7)8;1-5-3-2-4-6(9)7(5)8;1-2-9-7-5-3-4-6-8-7;7-4-5-2-1-3-6-4/h1-5H,(H2,10,11,12);2-4,9H,8H2,1H3;3-6H,2H2,1H3;1-3H,(H,5,6,7)
InChIKeyONJOLGOLIRSJOK-UHFFFAOYSA-N
MW503.56 g/mol
LogP3.77
Rot. Bonds2

About 2-amino-3-methylphenol;2-ethoxypyridine;4-hydroxy-1H-quinolin-2-one;1H-pyrimidin-2-one

2-amino-3-methylphenol;2-ethoxypyridine;4-hydroxy-1H-quinolin-2-one;1H-pyrimidin-2-one (PubChem CID 174784214) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-amino-3-methylphenol;2-ethoxypyridine;4-hydroxy-1H-quinolin-2-one;1H-pyrimidin-2-one.

Molecular Properties

Compound Name2-amino-3-methylphenol;2-ethoxypyridine;4-hydroxy-1H-quinolin-2-one;1H-pyrimidin-2-one
PubChem CID174784214
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC Name2-amino-3-methylphenol;2-ethoxypyridine;4-hydroxy-1H-quinolin-2-one;1H-pyrimidin-2-one
SMILESCCOc1ccccn1.Cc1cccc(O)c1N.O=c1cc(O)c2ccccc2[nH]1.O=c1nccc[nH]1
InChIInChI=1S/C9H7NO2.2C7H9NO.C4H4N2O/c11-8-5-9(12)10-7-4-2-1-3-6(7)8;1-5-3-2-4-6(9)7(5)8;1-2-9-7-5-3-4-6-8-7;7-4-5-2-1-3-6-4/h1-5H,(H2,10,11,12);2-4,9H,8H2,1H3;3-6H,2H2,1H3;1-3H,(H,5,6,7)
InChIKeyONJOLGOLIRSJOK-UHFFFAOYSA-N
XLogP3.77
TPSA167.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylphenol;2-ethoxypyridine;4-hydroxy-1H-quinolin-2-one;1H-pyrimidin-2-one?
The IUPAC name of 2-amino-3-methylphenol;2-ethoxypyridine;4-hydroxy-1H-quinolin-2-one;1H-pyrimidin-2-one (CID 174784214) is 2-amino-3-methylphenol;2-ethoxypyridine;4-hydroxy-1H-quinolin-2-one;1H-pyrimidin-2-one.
What is the SMILES notation for 2-amino-3-methylphenol;2-ethoxypyridine;4-hydroxy-1H-quinolin-2-one;1H-pyrimidin-2-one?
The canonical SMILES for 2-amino-3-methylphenol;2-ethoxypyridine;4-hydroxy-1H-quinolin-2-one;1H-pyrimidin-2-one is CCOc1ccccn1.Cc1cccc(O)c1N.O=c1cc(O)c2ccccc2[nH]1.O=c1nccc[nH]1.
What is the InChIKey of 2-amino-3-methylphenol;2-ethoxypyridine;4-hydroxy-1H-quinolin-2-one;1H-pyrimidin-2-one?
The InChIKey is ONJOLGOLIRSJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.2C7H9NO.C4H4N2O/c11-8-5-9(12)10-7-4-2-1-3-6(7)8;1-5-3-2-4-6(9)7(5)8;1-2-9-7-5-3-4-6-8-7;7-4-5-2-1-3-6-4/h1-5H,(H2,10,11,12);2-4,9H,8H2,1H3;3-6H,2H2,1H3;1-3H,(H,5,6,7).
What are the key properties of 2-amino-3-methylphenol;2-ethoxypyridine;4-hydroxy-1H-quinolin-2-one;1H-pyrimidin-2-one?
2-amino-3-methylphenol;2-ethoxypyridine;4-hydroxy-1H-quinolin-2-one;1H-pyrimidin-2-one has a molecular weight of 503.56 g/mol, XLogP of 3.77, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylphenol;2-ethoxypyridine;4-hydroxy-1H-quinolin-2-one;1H-pyrimidin-2-one is sourced from PubChem (CID 174784214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).