4-tert-butyl-5-deuteriopyrimidine

C8H12N2 — CID 140918895

IUPAC4-tert-butyl-5-deuteriopyrimidine
SMILES[2H]c1cncnc1C(C)(C)C
InChIInChI=1S/C8H12N2/c1-8(2,3)7-4-5-9-6-10-7/h4-6H,1-3H3/i4D
InChIKeyMFTBXLQLZDEFDK-QYKNYGDISA-N
MW137.20 g/mol
LogP1.77
Rot. Bonds

About 4-tert-butyl-5-deuteriopyrimidine

4-tert-butyl-5-deuteriopyrimidine (PubChem CID 140918895) has the molecular formula C8H12N2 and a molecular weight of 137.20 g/mol. Its IUPAC name is 4-tert-butyl-5-deuteriopyrimidine.

Molecular Properties

Compound Name4-tert-butyl-5-deuteriopyrimidine
PubChem CID140918895
Molecular FormulaC8H12N2
Molecular Weight137.20 g/mol
Exact Mass137.11
IUPAC Name4-tert-butyl-5-deuteriopyrimidine
SMILES[2H]c1cncnc1C(C)(C)C
InChIInChI=1S/C8H12N2/c1-8(2,3)7-4-5-9-6-10-7/h4-6H,1-3H3/i4D
InChIKeyMFTBXLQLZDEFDK-QYKNYGDISA-N
XLogP1.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.20
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-methyl-2-pyrimidin-4-ylpropanoic acid
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CID 126624853
3-(2-pyrimidin-4-ylpropan-2-yl)aniline
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2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;4-(3-tert-butylpyrazol-1-id-5-yl)pyrimidine;platinum(2+)
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-deuteriopyrimidine?
The IUPAC name of 4-tert-butyl-5-deuteriopyrimidine (CID 140918895) is 4-tert-butyl-5-deuteriopyrimidine.
What is the SMILES notation for 4-tert-butyl-5-deuteriopyrimidine?
The canonical SMILES for 4-tert-butyl-5-deuteriopyrimidine is [2H]c1cncnc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-deuteriopyrimidine?
The InChIKey is MFTBXLQLZDEFDK-QYKNYGDISA-N. The full InChI is InChI=1S/C8H12N2/c1-8(2,3)7-4-5-9-6-10-7/h4-6H,1-3H3/i4D.
What are the key properties of 4-tert-butyl-5-deuteriopyrimidine?
4-tert-butyl-5-deuteriopyrimidine has a molecular weight of 137.20 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-deuteriopyrimidine is sourced from PubChem (CID 140918895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).