5-pentylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C11H17F3N4O2 — CID 66819353

IUPAC5-pentylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCCCCc1cnc(N)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N4.C2HF3O2/c1-2-3-4-5-7-6-12-9(11)13-8(7)10;3-2(4,5)1(6)7/h6H,2-5H2,1H3,(H4,10,11,12,13);(H,6,7)
InChIKeyALFYWRFIGVWDSG-UHFFFAOYSA-N
MW294.28 g/mol
LogP2.01
Rot. Bonds4

About 5-pentylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

5-pentylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 66819353) has the molecular formula C11H17F3N4O2 and a molecular weight of 294.28 g/mol. Its IUPAC name is 5-pentylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-pentylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID66819353
Molecular FormulaC11H17F3N4O2
Molecular Weight294.28 g/mol
Exact Mass294.13
IUPAC Name5-pentylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCCCCc1cnc(N)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N4.C2HF3O2/c1-2-3-4-5-7-6-12-9(11)13-8(7)10;3-2(4,5)1(6)7/h6H,2-5H2,1H3,(H4,10,11,12,13);(H,6,7)
InChIKeyALFYWRFIGVWDSG-UHFFFAOYSA-N
XLogP2.01
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 52.01
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

5-Heptylpyrimidine-2-carboxylic acid
CID 13660574
5-Pentylpyrimidine-2-carboxylic acid
CID 13660585
2-[[2-(Diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]acetic acid
CID 68395929
5-[2-(Dimethylamino)ethyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 68785084
5-(1-Aminopropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 87572192
5-(1-Amino-2-methylpropan-2-yl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 87573606
5-(2-Aminopropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 87573940
5-(2-Amino-2-methylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 87573974
4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 122516779
1-Pyrimidin-5-ylcyclopropan-1-amine;2,2,2-trifluoroacetic acid
CID 124112116
5-(2-Ethyl-1,1-difluoropentyl)-2-methoxypyrimidine
CID 156229770
Carbon dioxide;5-propyl-2-(trifluoromethyl)pyrimidine
CID 159725601

Frequently Asked Questions

What is the IUPAC name of 5-pentylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-pentylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 66819353) is 5-pentylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-pentylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-pentylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CCCCCc1cnc(N)nc1N.O=C(O)C(F)(F)F.
What is the InChIKey of 5-pentylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is ALFYWRFIGVWDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4.C2HF3O2/c1-2-3-4-5-7-6-12-9(11)13-8(7)10;3-2(4,5)1(6)7/h6H,2-5H2,1H3,(H4,10,11,12,13);(H,6,7).
What are the key properties of 5-pentylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
5-pentylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 294.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66819353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).