(2R)-2-[[4-(3-methylbutylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol

C15H28N6O — CID 23844988

IUPAC(2R)-2-[[4-(3-methylbutylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
SMILESC=CCNc1nc(NCCC(C)C)nc(N[C@H](CC)CO)n1
InChIInChI=1S/C15H28N6O/c1-5-8-16-13-19-14(17-9-7-11(3)4)21-15(20-13)18-12(6-2)10-22/h5,11-12,22H,1,6-10H2,2-4H3,(H3,16,17,18,19,20,21)/t12-/m1/s1
InChIKeyHUTBBUZSHKBKDI-GFCCVEGCSA-N
MW308.43 g/mol
LogP2.11
Rot. Bonds11

About (2R)-2-[[4-(3-methylbutylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol

(2R)-2-[[4-(3-methylbutylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol (PubChem CID 23844988) has the molecular formula C15H28N6O and a molecular weight of 308.43 g/mol. Its IUPAC name is (2R)-2-[[4-(3-methylbutylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[4-(3-methylbutylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
PubChem CID23844988
Molecular FormulaC15H28N6O
Molecular Weight308.43 g/mol
Exact Mass308.23
IUPAC Name(2R)-2-[[4-(3-methylbutylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
SMILESC=CCNc1nc(NCCC(C)C)nc(N[C@H](CC)CO)n1
InChIInChI=1S/C15H28N6O/c1-5-8-16-13-19-14(17-9-7-11(3)4)21-15(20-13)18-12(6-2)10-22/h5,11-12,22H,1,6-10H2,2-4H3,(H3,16,17,18,19,20,21)/t12-/m1/s1
InChIKeyHUTBBUZSHKBKDI-GFCCVEGCSA-N
XLogP2.11
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 (2R)-2-[[4-(3-methylbutylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[4-(3-methylbutylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol (CID 23844988) is (2R)-2-[[4-(3-methylbutylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[4-(3-methylbutylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[4-(3-methylbutylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol is C=CCNc1nc(NCCC(C)C)nc(N[C@H](CC)CO)n1.
What is the InChIKey of (2R)-2-[[4-(3-methylbutylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?
The InChIKey is HUTBBUZSHKBKDI-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H28N6O/c1-5-8-16-13-19-14(17-9-7-11(3)4)21-15(20-13)18-12(6-2)10-22/h5,11-12,22H,1,6-10H2,2-4H3,(H3,16,17,18,19,20,21)/t12-/m1/s1.
What are the key properties of (2R)-2-[[4-(3-methylbutylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?
(2R)-2-[[4-(3-methylbutylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol has a molecular weight of 308.43 g/mol, XLogP of 2.11, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3-methylbutylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 23844988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).