1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane

C16H26N4 — CID 95846346

IUPAC1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane
SMILESc1nc(CC[C@@H]2CCCN2)cc(N2CCCCCC2)n1
InChIInChI=1S/C16H26N4/c1-2-4-11-20(10-3-1)16-12-15(18-13-19-16)8-7-14-6-5-9-17-14/h12-14,17H,1-11H2/t14-/m0/s1
InChIKeySRWDNBIWSMCUJZ-AWEZNQCLSA-N
MW274.41 g/mol
LogP2.54
Rot. Bonds4

About 1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane

1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane (PubChem CID 95846346) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane.

Molecular Properties

Compound Name1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane
PubChem CID95846346
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane
SMILESc1nc(CC[C@@H]2CCCN2)cc(N2CCCCCC2)n1
InChIInChI=1S/C16H26N4/c1-2-4-11-20(10-3-1)16-12-15(18-13-19-16)8-7-14-6-5-9-17-14/h12-14,17H,1-11H2/t14-/m0/s1
InChIKeySRWDNBIWSMCUJZ-AWEZNQCLSA-N
XLogP2.54
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane?
The IUPAC name of 1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane (CID 95846346) is 1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane.
What is the SMILES notation for 1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane?
The canonical SMILES for 1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane is c1nc(CC[C@@H]2CCCN2)cc(N2CCCCCC2)n1.
What is the InChIKey of 1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane?
The InChIKey is SRWDNBIWSMCUJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N4/c1-2-4-11-20(10-3-1)16-12-15(18-13-19-16)8-7-14-6-5-9-17-14/h12-14,17H,1-11H2/t14-/m0/s1.
What are the key properties of 1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane?
1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane has a molecular weight of 274.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane is sourced from PubChem (CID 95846346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).