2-[4-[[(E)-benzylideneamino]-methylamino]-6-methylpyrimidin-2-yl]phenol

C19H18N4O — CID 135403126

IUPAC2-[4-[[(E)-benzylideneamino]-methylamino]-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(N(C)/N=C/c2ccccc2)nc(-c2ccccc2O)n1
InChIInChI=1S/C19H18N4O/c1-14-12-18(23(2)20-13-15-8-4-3-5-9-15)22-19(21-14)16-10-6-7-11-17(16)24/h3-13,24H,1-2H3/b20-13+
InChIKeyRQNIKNTZZHMMRQ-DEDYPNTBSA-N
MW318.38 g/mol
LogP3.63
Rot. Bonds4

About 2-[4-[[(E)-benzylideneamino]-methylamino]-6-methylpyrimidin-2-yl]phenol

2-[4-[[(E)-benzylideneamino]-methylamino]-6-methylpyrimidin-2-yl]phenol (PubChem CID 135403126) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[4-[[(E)-benzylideneamino]-methylamino]-6-methylpyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[[(E)-benzylideneamino]-methylamino]-6-methylpyrimidin-2-yl]phenol
PubChem CID135403126
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name2-[4-[[(E)-benzylideneamino]-methylamino]-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(N(C)/N=C/c2ccccc2)nc(-c2ccccc2O)n1
InChIInChI=1S/C19H18N4O/c1-14-12-18(23(2)20-13-15-8-4-3-5-9-15)22-19(21-14)16-10-6-7-11-17(16)24/h3-13,24H,1-2H3/b20-13+
InChIKeyRQNIKNTZZHMMRQ-DEDYPNTBSA-N
XLogP3.63
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(E)-benzylideneamino]-methylamino]-6-methylpyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-[[(E)-benzylideneamino]-methylamino]-6-methylpyrimidin-2-yl]phenol (CID 135403126) is 2-[4-[[(E)-benzylideneamino]-methylamino]-6-methylpyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-[[(E)-benzylideneamino]-methylamino]-6-methylpyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-[[(E)-benzylideneamino]-methylamino]-6-methylpyrimidin-2-yl]phenol is Cc1cc(N(C)/N=C/c2ccccc2)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-[[(E)-benzylideneamino]-methylamino]-6-methylpyrimidin-2-yl]phenol?
The InChIKey is RQNIKNTZZHMMRQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H18N4O/c1-14-12-18(23(2)20-13-15-8-4-3-5-9-15)22-19(21-14)16-10-6-7-11-17(16)24/h3-13,24H,1-2H3/b20-13+.
What are the key properties of 2-[4-[[(E)-benzylideneamino]-methylamino]-6-methylpyrimidin-2-yl]phenol?
2-[4-[[(E)-benzylideneamino]-methylamino]-6-methylpyrimidin-2-yl]phenol has a molecular weight of 318.38 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(E)-benzylideneamino]-methylamino]-6-methylpyrimidin-2-yl]phenol is sourced from PubChem (CID 135403126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).