2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole

C22H34FN7 — CID 165041459

IUPAC2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole
SMILESCC(C)(C)c1ncc(F)cn1.CC(C)(C)c1ncccn1.CC(C)(C)n1nccn1
InChIInChI=1S/C8H11FN2.C8H12N2.C6H11N3/c1-8(2,3)7-10-4-6(9)5-11-7;1-8(2,3)7-9-5-4-6-10-7;1-6(2,3)9-7-4-5-8-9/h4-5H,1-3H3;4-6H,1-3H3;4-5H,1-3H3
InChIKeyOEQTVSBHRLVEDQ-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.72
Rot. Bonds

About 2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole

2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole (PubChem CID 165041459) has the molecular formula C22H34FN7 and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole.

Molecular Properties

Compound Name2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole
PubChem CID165041459
Molecular FormulaC22H34FN7
Molecular Weight415.56 g/mol
Exact Mass415.29
IUPAC Name2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole
SMILESCC(C)(C)c1ncc(F)cn1.CC(C)(C)c1ncccn1.CC(C)(C)n1nccn1
InChIInChI=1S/C8H11FN2.C8H12N2.C6H11N3/c1-8(2,3)7-10-4-6(9)5-11-7;1-8(2,3)7-9-5-4-6-10-7;1-6(2,3)9-7-4-5-8-9/h4-5H,1-3H3;4-6H,1-3H3;4-5H,1-3H3
InChIKeyOEQTVSBHRLVEDQ-UHFFFAOYSA-N
XLogP4.72
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-tert-butyl-5-fluoropyrimidine
CID 22958265
lithium;2-tert-butylpyrimidine;bromide
CID 160712355
2-tert-butyl-5-fluoro-4-(2-methyl-2-pyrimidin-2-ylpropyl)pyrimidine
CID 155140139
2-tert-butyl-5-methylpyrimidine
CID 160929079
2-(2-chloro-1-pyrimidin-2-ylsulfonylpropan-2-yl)-5-fluoropyrimidine
CID 150854643
2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine
CID 122701962
2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine
CID 155798355
2-tert-butylpyrazine;2-tert-butylpyrimidine;5-tert-butylpyrimidine
CID 158708538
2-tert-butyl-5-(difluoromethoxy)pyrimidine
CID 58088060
(2-tert-butylpyrimidin-5-yl)methanethiol
CID 155186184
2-tert-butyl-7-fluoroquinazoline
CID 59743754
ethane;2-pyrimidin-2-ylpropan-2-ol
CID 143801448

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole?
The IUPAC name of 2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole (CID 165041459) is 2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole.
What is the SMILES notation for 2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole?
The canonical SMILES for 2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole is CC(C)(C)c1ncc(F)cn1.CC(C)(C)c1ncccn1.CC(C)(C)n1nccn1.
What is the InChIKey of 2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole?
The InChIKey is OEQTVSBHRLVEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2.C8H12N2.C6H11N3/c1-8(2,3)7-10-4-6(9)5-11-7;1-8(2,3)7-9-5-4-6-10-7;1-6(2,3)9-7-4-5-8-9/h4-5H,1-3H3;4-6H,1-3H3;4-5H,1-3H3.
What are the key properties of 2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole?
2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole has a molecular weight of 415.56 g/mol, XLogP of 4.72, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole is sourced from PubChem (CID 165041459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).