5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol

C18H19N5O — CID 12849778

IUPAC5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol
SMILESC=CCc1cc(Cc2cnc(N)nc2N)c2ccc(C)nc2c1O
InChIInChI=1S/C18H19N5O/c1-3-4-11-7-12(8-13-9-21-18(20)23-17(13)19)14-6-5-10(2)22-15(14)16(11)24/h3,5-7,9,24H,1,4,8H2,2H3,(H4,19,20,21,23)
InChIKeyMGYLMKXDTPPASG-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.52
Rot. Bonds4

About 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol

5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol (PubChem CID 12849778) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol.

Molecular Properties

Compound Name5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol
PubChem CID12849778
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol
SMILESC=CCc1cc(Cc2cnc(N)nc2N)c2ccc(C)nc2c1O
InChIInChI=1S/C18H19N5O/c1-3-4-11-7-12(8-13-9-21-18(20)23-17(13)19)14-6-5-10(2)22-15(14)16(11)24/h3,5-7,9,24H,1,4,8H2,2H3,(H4,19,20,21,23)
InChIKeyMGYLMKXDTPPASG-UHFFFAOYSA-N
XLogP2.52
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol?
The IUPAC name of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol (CID 12849778) is 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol.
What is the SMILES notation for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol?
The canonical SMILES for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol is C=CCc1cc(Cc2cnc(N)nc2N)c2ccc(C)nc2c1O.
What is the InChIKey of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol?
The InChIKey is MGYLMKXDTPPASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-3-4-11-7-12(8-13-9-21-18(20)23-17(13)19)14-6-5-10(2)22-15(14)16(11)24/h3,5-7,9,24H,1,4,8H2,2H3,(H4,19,20,21,23).
What are the key properties of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol?
5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol has a molecular weight of 321.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol is sourced from PubChem (CID 12849778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).