7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol

C20H16N4O — CID 4187781

IUPAC7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol
SMILESOc1c(C(Nc2ncccn2)c2ccccc2)ccc2cccnc12
InChIInChI=1S/C20H16N4O/c25-19-16(10-9-15-8-4-11-21-18(15)19)17(14-6-2-1-3-7-14)24-20-22-12-5-13-23-20/h1-13,17,25H,(H,22,23,24)
InChIKeyHTUANJZXBHLBOJ-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.93
Rot. Bonds4

About 7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol

7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol (PubChem CID 4187781) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol
PubChem CID4187781
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol
SMILESOc1c(C(Nc2ncccn2)c2ccccc2)ccc2cccnc12
InChIInChI=1S/C20H16N4O/c25-19-16(10-9-15-8-4-11-21-18(15)19)17(14-6-2-1-3-7-14)24-20-22-12-5-13-23-20/h1-13,17,25H,(H,22,23,24)
InChIKeyHTUANJZXBHLBOJ-UHFFFAOYSA-N
XLogP3.93
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol?
The IUPAC name of 7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol (CID 4187781) is 7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol.
What is the SMILES notation for 7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol?
The canonical SMILES for 7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol is Oc1c(C(Nc2ncccn2)c2ccccc2)ccc2cccnc12.
What is the InChIKey of 7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol?
The InChIKey is HTUANJZXBHLBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c25-19-16(10-9-15-8-4-11-21-18(15)19)17(14-6-2-1-3-7-14)24-20-22-12-5-13-23-20/h1-13,17,25H,(H,22,23,24).
What are the key properties of 7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol?
7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol has a molecular weight of 328.38 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[phenyl-(pyrimidin-2-ylamino)methyl]quinolin-8-ol is sourced from PubChem (CID 4187781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).