3-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methylpentan-1-ol

C13H21F3N4O — CID 106358061

IUPAC3-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methylpentan-1-ol
SMILESCCNc1cc(NC(CCO)C(C)C)nc(C(F)(F)F)n1
InChIInChI=1S/C13H21F3N4O/c1-4-17-10-7-11(18-9(5-6-21)8(2)3)20-12(19-10)13(14,15)16/h7-9,21H,4-6H2,1-3H3,(H2,17,18,19,20)
InChIKeyNPLHBFGCZDYMQE-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.75
Rot. Bonds7

About 3-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methylpentan-1-ol

3-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methylpentan-1-ol (PubChem CID 106358061) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methylpentan-1-ol
PubChem CID106358061
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name3-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methylpentan-1-ol
SMILESCCNc1cc(NC(CCO)C(C)C)nc(C(F)(F)F)n1
InChIInChI=1S/C13H21F3N4O/c1-4-17-10-7-11(18-9(5-6-21)8(2)3)20-12(19-10)13(14,15)16/h7-9,21H,4-6H2,1-3H3,(H2,17,18,19,20)
InChIKeyNPLHBFGCZDYMQE-UHFFFAOYSA-N
XLogP2.75
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methylpentan-1-ol?
The IUPAC name of 3-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methylpentan-1-ol (CID 106358061) is 3-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methylpentan-1-ol.
What is the SMILES notation for 3-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methylpentan-1-ol?
The canonical SMILES for 3-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methylpentan-1-ol is CCNc1cc(NC(CCO)C(C)C)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methylpentan-1-ol?
The InChIKey is NPLHBFGCZDYMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-4-17-10-7-11(18-9(5-6-21)8(2)3)20-12(19-10)13(14,15)16/h7-9,21H,4-6H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 3-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methylpentan-1-ol?
3-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methylpentan-1-ol has a molecular weight of 306.33 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methylpentan-1-ol is sourced from PubChem (CID 106358061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).