6-tert-butyl-7H-cyclopenta[d]pyrimidine

C22H28N4 — CID 159135744

IUPAC6-tert-butyl-7H-cyclopenta[d]pyrimidine
SMILESCC(C)(C)C1=Cc2cncnc2C1.CC(C)(C)C1=Cc2cncnc2C1
InChIInChI=1S/2C11H14N2/c2*1-11(2,3)9-4-8-6-12-7-13-10(8)5-9/h2*4,6-7H,5H2,1-3H3
InChIKeyKHLUVDWEMPHXPK-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.92
Rot. Bonds

About 6-tert-butyl-7H-cyclopenta[d]pyrimidine

6-tert-butyl-7H-cyclopenta[d]pyrimidine (PubChem CID 159135744) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is 6-tert-butyl-7H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name6-tert-butyl-7H-cyclopenta[d]pyrimidine
PubChem CID159135744
Molecular FormulaC22H28N4
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC Name6-tert-butyl-7H-cyclopenta[d]pyrimidine
SMILESCC(C)(C)C1=Cc2cncnc2C1.CC(C)(C)C1=Cc2cncnc2C1
InChIInChI=1S/2C11H14N2/c2*1-11(2,3)9-4-8-6-12-7-13-10(8)5-9/h2*4,6-7H,5H2,1-3H3
InChIKeyKHLUVDWEMPHXPK-UHFFFAOYSA-N
XLogP4.92
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7H-cyclopenta[d]pyrimidine?
The IUPAC name of 6-tert-butyl-7H-cyclopenta[d]pyrimidine (CID 159135744) is 6-tert-butyl-7H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 6-tert-butyl-7H-cyclopenta[d]pyrimidine?
The canonical SMILES for 6-tert-butyl-7H-cyclopenta[d]pyrimidine is CC(C)(C)C1=Cc2cncnc2C1.CC(C)(C)C1=Cc2cncnc2C1.
What is the InChIKey of 6-tert-butyl-7H-cyclopenta[d]pyrimidine?
The InChIKey is KHLUVDWEMPHXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14N2/c2*1-11(2,3)9-4-8-6-12-7-13-10(8)5-9/h2*4,6-7H,5H2,1-3H3.
What are the key properties of 6-tert-butyl-7H-cyclopenta[d]pyrimidine?
6-tert-butyl-7H-cyclopenta[d]pyrimidine has a molecular weight of 348.49 g/mol, XLogP of 4.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-7H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 159135744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).