(4S)-7-(1H-imidazol-5-ylmethyl)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane

C14H18N6 — CID 97397720

IUPAC(4S)-7-(1H-imidazol-5-ylmethyl)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane
SMILESc1cnc(N2CC[C@]23CCN(Cc2cnc[nH]2)C3)nc1
InChIInChI=1S/C14H18N6/c1-4-16-13(17-5-1)20-7-3-14(20)2-6-19(10-14)9-12-8-15-11-18-12/h1,4-5,8,11H,2-3,6-7,9-10H2,(H,15,18)/t14-/m0/s1
InChIKeyWXWXQIXRYBOLJK-AWEZNQCLSA-N
MW270.34 g/mol
LogP1.05
Rot. Bonds3

About (4S)-7-(1H-imidazol-5-ylmethyl)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane

(4S)-7-(1H-imidazol-5-ylmethyl)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane (PubChem CID 97397720) has the molecular formula C14H18N6 and a molecular weight of 270.34 g/mol. Its IUPAC name is (4S)-7-(1H-imidazol-5-ylmethyl)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name(4S)-7-(1H-imidazol-5-ylmethyl)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane
PubChem CID97397720
Molecular FormulaC14H18N6
Molecular Weight270.34 g/mol
Exact Mass270.16
IUPAC Name(4S)-7-(1H-imidazol-5-ylmethyl)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane
SMILESc1cnc(N2CC[C@]23CCN(Cc2cnc[nH]2)C3)nc1
InChIInChI=1S/C14H18N6/c1-4-16-13(17-5-1)20-7-3-14(20)2-6-19(10-14)9-12-8-15-11-18-12/h1,4-5,8,11H,2-3,6-7,9-10H2,(H,15,18)/t14-/m0/s1
InChIKeyWXWXQIXRYBOLJK-AWEZNQCLSA-N
XLogP1.05
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-(1H-imidazol-5-ylmethyl)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane?
The IUPAC name of (4S)-7-(1H-imidazol-5-ylmethyl)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane (CID 97397720) is (4S)-7-(1H-imidazol-5-ylmethyl)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane.
What is the SMILES notation for (4S)-7-(1H-imidazol-5-ylmethyl)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane?
The canonical SMILES for (4S)-7-(1H-imidazol-5-ylmethyl)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane is c1cnc(N2CC[C@]23CCN(Cc2cnc[nH]2)C3)nc1.
What is the InChIKey of (4S)-7-(1H-imidazol-5-ylmethyl)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane?
The InChIKey is WXWXQIXRYBOLJK-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18N6/c1-4-16-13(17-5-1)20-7-3-14(20)2-6-19(10-14)9-12-8-15-11-18-12/h1,4-5,8,11H,2-3,6-7,9-10H2,(H,15,18)/t14-/m0/s1.
What are the key properties of (4S)-7-(1H-imidazol-5-ylmethyl)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane?
(4S)-7-(1H-imidazol-5-ylmethyl)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane has a molecular weight of 270.34 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-(1H-imidazol-5-ylmethyl)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane is sourced from PubChem (CID 97397720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).