3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane

C9H12N4 — CID 152707227

IUPAC3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane
SMILESc1cnc(N2CC3CC(C2)N3)nc1
InChIInChI=1S/C9H12N4/c1-2-10-9(11-3-1)13-5-7-4-8(6-13)12-7/h1-3,7-8,12H,4-6H2
InChIKeyZSVGNOMLVOTRQN-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.03
Rot. Bonds1

About 3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane

3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 152707227) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID152707227
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane
SMILESc1cnc(N2CC3CC(C2)N3)nc1
InChIInChI=1S/C9H12N4/c1-2-10-9(11-3-1)13-5-7-4-8(6-13)12-7/h1-3,7-8,12H,4-6H2
InChIKeyZSVGNOMLVOTRQN-UHFFFAOYSA-N
XLogP0.03
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylpyrrolidin-1-yl)pyrimidine
CID 130659210
1-pyrimidin-2-ylazetidin-3-ol;hydrochloride
CID 155858524
3-pyrazin-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 151913625
2-(3-propan-2-ylazetidin-1-yl)pyrimidine
CID 130933035
2-(1-pyrimidin-2-ylazetidin-3-yl)ethanamine
CID 130965270
2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidine
CID 126900167
2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine
CID 162642408
(1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 98255752
2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 154340043
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119827979
(3R)-1-pyrimidin-2-ylpyrrolidin-3-amine
CID 71643779
1-pyrimidin-2-ylpyrrolidin-3-amine;hydrochloride
CID 71644293

Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane (CID 152707227) is 3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane is c1cnc(N2CC3CC(C2)N3)nc1.
What is the InChIKey of 3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is ZSVGNOMLVOTRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-2-10-9(11-3-1)13-5-7-4-8(6-13)12-7/h1-3,7-8,12H,4-6H2.
What are the key properties of 3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane?
3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 176.22 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 152707227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).