4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine

C21H17N5O — CID 86767083

IUPAC4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine
SMILES[C-]#[N+]c1c[nH]c2ccnc(Oc3ccc(-c4c(C)ncnc4C)c(C)c3)c12
InChIInChI=1S/C21H17N5O/c1-12-9-15(5-6-16(12)19-13(2)25-11-26-14(19)3)27-21-20-17(7-8-23-21)24-10-18(20)22-4/h5-11,24H,1-3H3
InChIKeyVFOYYAPDHPQYPC-UHFFFAOYSA-N
MW355.40 g/mol
LogP5.29
Rot. Bonds3

About 4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine

4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine (PubChem CID 86767083) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine
PubChem CID86767083
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC Name4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine
SMILES[C-]#[N+]c1c[nH]c2ccnc(Oc3ccc(-c4c(C)ncnc4C)c(C)c3)c12
InChIInChI=1S/C21H17N5O/c1-12-9-15(5-6-16(12)19-13(2)25-11-26-14(19)3)27-21-20-17(7-8-23-21)24-10-18(20)22-4/h5-11,24H,1-3H3
InChIKeyVFOYYAPDHPQYPC-UHFFFAOYSA-N
XLogP5.29
TPSA68.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.40
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine?
The IUPAC name of 4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine (CID 86767083) is 4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for 4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine is [C-]#[N+]c1c[nH]c2ccnc(Oc3ccc(-c4c(C)ncnc4C)c(C)c3)c12.
What is the InChIKey of 4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine?
The InChIKey is VFOYYAPDHPQYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O/c1-12-9-15(5-6-16(12)19-13(2)25-11-26-14(19)3)27-21-20-17(7-8-23-21)24-10-18(20)22-4/h5-11,24H,1-3H3.
What are the key properties of 4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine?
4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 355.40 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 86767083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).