3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol

C8H11F3N4O — CID 141126394

IUPAC3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
SMILESNc1ncc(C(F)(F)F)c(NCCCO)n1
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)5-4-14-7(12)15-6(5)13-2-1-3-16/h4,16H,1-3H2,(H3,12,13,14,15)
InChIKeyQFLNKXDBBBBETM-UHFFFAOYSA-N
MW236.20 g/mol
LogP0.87
Rot. Bonds4

About 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol

3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 141126394) has the molecular formula C8H11F3N4O and a molecular weight of 236.20 g/mol. Its IUPAC name is 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
PubChem CID141126394
Molecular FormulaC8H11F3N4O
Molecular Weight236.20 g/mol
Exact Mass236.09
IUPAC Name3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
SMILESNc1ncc(C(F)(F)F)c(NCCCO)n1
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)5-4-14-7(12)15-6(5)13-2-1-3-16/h4,16H,1-3H2,(H3,12,13,14,15)
InChIKeyQFLNKXDBBBBETM-UHFFFAOYSA-N
XLogP0.87
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol (CID 141126394) is 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol is Nc1ncc(C(F)(F)F)c(NCCCO)n1.
What is the InChIKey of 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is QFLNKXDBBBBETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O/c9-8(10,11)5-4-14-7(12)15-6(5)13-2-1-3-16/h4,16H,1-3H2,(H3,12,13,14,15).
What are the key properties of 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol?
3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 236.20 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 141126394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).