4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol

C12H19F3N4O — CID 106846982

IUPAC4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
SMILESCCCNc1cc(NCCCCO)nc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4O/c1-2-5-16-9-8-10(17-6-3-4-7-20)19-11(18-9)12(13,14)15/h8,20H,2-7H2,1H3,(H2,16,17,18,19)
InChIKeyWXBDFOXXVNRHHW-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.50
Rot. Bonds8

About 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol

4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 106846982) has the molecular formula C12H19F3N4O and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
PubChem CID106846982
Molecular FormulaC12H19F3N4O
Molecular Weight292.30 g/mol
Exact Mass292.15
IUPAC Name4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
SMILESCCCNc1cc(NCCCCO)nc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4O/c1-2-5-16-9-8-10(17-6-3-4-7-20)19-11(18-9)12(13,14)15/h8,20H,2-7H2,1H3,(H2,16,17,18,19)
InChIKeyWXBDFOXXVNRHHW-UHFFFAOYSA-N
XLogP2.50
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.50
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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Related Compounds

4-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
CID 106846872
5-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]pentan-1-ol
CID 107324249
4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 106772532
6-N-ethyl-4-N-pentyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770433
5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 107318321
6-N-methyl-4-N-octyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772673
4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772093
methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate
CID 106771014
1-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-2-ol
CID 106773146
N-methyl-2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetamide
CID 106770681
methyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate
CID 106770479
4-N-pentan-2-yl-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770408

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol (CID 106846982) is 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol is CCCNc1cc(NCCCCO)nc(C(F)(F)F)n1.
What is the InChIKey of 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is WXBDFOXXVNRHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O/c1-2-5-16-9-8-10(17-6-3-4-7-20)19-11(18-9)12(13,14)15/h8,20H,2-7H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol?
4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 292.30 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 106846982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).