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

C17H17N5O — CID 12849776

IUPAC5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-prop-2-enylquinolin-8-ol
SMILESC=CCc1cc(Cc2cnc(N)nc2N)c2cccnc2c1O
InChIInChI=1S/C17H17N5O/c1-2-4-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-3-6-20-14(13)15(10)23/h2-3,5-7,9,23H,1,4,8H2,(H4,18,19,21,22)
InChIKeyFMSJGYPFEFQXFF-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.21
Rot. Bonds4

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

5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-prop-2-enylquinolin-8-ol (PubChem CID 12849776) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-prop-2-enylquinolin-8-ol.

Molecular Properties

Compound Name5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-prop-2-enylquinolin-8-ol
PubChem CID12849776
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-prop-2-enylquinolin-8-ol
SMILESC=CCc1cc(Cc2cnc(N)nc2N)c2cccnc2c1O
InChIInChI=1S/C17H17N5O/c1-2-4-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-3-6-20-14(13)15(10)23/h2-3,5-7,9,23H,1,4,8H2,(H4,18,19,21,22)
InChIKeyFMSJGYPFEFQXFF-UHFFFAOYSA-N
XLogP2.21
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.21
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]-7-prop-2-enylquinolin-8-ol?
The IUPAC name of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-prop-2-enylquinolin-8-ol (CID 12849776) is 5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-prop-2-enylquinolin-8-ol.
What is the SMILES notation for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-prop-2-enylquinolin-8-ol?
The canonical SMILES for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-prop-2-enylquinolin-8-ol is C=CCc1cc(Cc2cnc(N)nc2N)c2cccnc2c1O.
What is the InChIKey of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-prop-2-enylquinolin-8-ol?
The InChIKey is FMSJGYPFEFQXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-2-4-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-3-6-20-14(13)15(10)23/h2-3,5-7,9,23H,1,4,8H2,(H4,18,19,21,22).
What are the key properties of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-prop-2-enylquinolin-8-ol?
5-[(2,4-diaminopyrimidin-5-yl)methyl]-7-prop-2-enylquinolin-8-ol has a molecular weight of 307.36 g/mol, XLogP of 2.21, 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]-7-prop-2-enylquinolin-8-ol is sourced from PubChem (CID 12849776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).