4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol

C17H20N4O — CID 14570148

IUPAC4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol
SMILESC=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1O
InChIInChI=1S/C17H20N4O/c1-3-5-12-7-11(8-13(6-4-2)15(12)22)9-14-10-20-17(19)21-16(14)18/h3-4,7-8,10,22H,1-2,5-6,9H2,(H4,18,19,20,21)
InChIKeyFWDNTBGILYDZAX-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.39
Rot. Bonds6

About 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol

4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol (PubChem CID 14570148) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol.

Molecular Properties

Compound Name4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol
PubChem CID14570148
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol
SMILESC=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1O
InChIInChI=1S/C17H20N4O/c1-3-5-12-7-11(8-13(6-4-2)15(12)22)9-14-10-20-17(19)21-16(14)18/h3-4,7-8,10,22H,1-2,5-6,9H2,(H4,18,19,20,21)
InChIKeyFWDNTBGILYDZAX-UHFFFAOYSA-N
XLogP2.39
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol?
The IUPAC name of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol (CID 14570148) is 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol.
What is the SMILES notation for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol?
The canonical SMILES for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol is C=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1O.
What is the InChIKey of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol?
The InChIKey is FWDNTBGILYDZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-3-5-12-7-11(8-13(6-4-2)15(12)22)9-14-10-20-17(19)21-16(14)18/h3-4,7-8,10,22H,1-2,5-6,9H2,(H4,18,19,20,21).
What are the key properties of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol?
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol has a molecular weight of 296.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-bis(prop-2-enyl)phenol is sourced from PubChem (CID 14570148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).