4-tert-butyl-6-piperazin-1-yl-2-pyrrol-1-ylpyrimidine

C16H23N5 — CID 44568855

IUPAC4-tert-butyl-6-piperazin-1-yl-2-pyrrol-1-ylpyrimidine
SMILESCC(C)(C)c1cc(N2CCNCC2)nc(-n2cccc2)n1
InChIInChI=1S/C16H23N5/c1-16(2,3)13-12-14(20-10-6-17-7-11-20)19-15(18-13)21-8-4-5-9-21/h4-5,8-9,12,17H,6-7,10-11H2,1-3H3
InChIKeyYCRQTTINJYMZKH-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.97
Rot. Bonds2

About 4-tert-butyl-6-piperazin-1-yl-2-pyrrol-1-ylpyrimidine

4-tert-butyl-6-piperazin-1-yl-2-pyrrol-1-ylpyrimidine (PubChem CID 44568855) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-tert-butyl-6-piperazin-1-yl-2-pyrrol-1-ylpyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-piperazin-1-yl-2-pyrrol-1-ylpyrimidine
PubChem CID44568855
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name4-tert-butyl-6-piperazin-1-yl-2-pyrrol-1-ylpyrimidine
SMILESCC(C)(C)c1cc(N2CCNCC2)nc(-n2cccc2)n1
InChIInChI=1S/C16H23N5/c1-16(2,3)13-12-14(20-10-6-17-7-11-20)19-15(18-13)21-8-4-5-9-21/h4-5,8-9,12,17H,6-7,10-11H2,1-3H3
InChIKeyYCRQTTINJYMZKH-UHFFFAOYSA-N
XLogP1.97
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-piperazin-1-yl-2-pyrrol-1-ylpyrimidine?
The IUPAC name of 4-tert-butyl-6-piperazin-1-yl-2-pyrrol-1-ylpyrimidine (CID 44568855) is 4-tert-butyl-6-piperazin-1-yl-2-pyrrol-1-ylpyrimidine.
What is the SMILES notation for 4-tert-butyl-6-piperazin-1-yl-2-pyrrol-1-ylpyrimidine?
The canonical SMILES for 4-tert-butyl-6-piperazin-1-yl-2-pyrrol-1-ylpyrimidine is CC(C)(C)c1cc(N2CCNCC2)nc(-n2cccc2)n1.
What is the InChIKey of 4-tert-butyl-6-piperazin-1-yl-2-pyrrol-1-ylpyrimidine?
The InChIKey is YCRQTTINJYMZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-16(2,3)13-12-14(20-10-6-17-7-11-20)19-15(18-13)21-8-4-5-9-21/h4-5,8-9,12,17H,6-7,10-11H2,1-3H3.
What are the key properties of 4-tert-butyl-6-piperazin-1-yl-2-pyrrol-1-ylpyrimidine?
4-tert-butyl-6-piperazin-1-yl-2-pyrrol-1-ylpyrimidine has a molecular weight of 285.39 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-piperazin-1-yl-2-pyrrol-1-ylpyrimidine is sourced from PubChem (CID 44568855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).