(3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine

C12H18N4 — CID 134862361

IUPAC(3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine
SMILESc1cnc([C@@H]2CN3CCCC[C@H]3CN2)nc1
InChIInChI=1S/C12H18N4/c1-2-7-16-9-11(15-8-10(16)4-1)12-13-5-3-6-14-12/h3,5-6,10-11,15H,1-2,4,7-9H2/t10-,11-/m0/s1
InChIKeyUZZQEJZBIRNDLP-QWRGUYRKSA-N
MW218.30 g/mol
LogP0.98
Rot. Bonds1

About (3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine

(3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine (PubChem CID 134862361) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is (3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine
PubChem CID134862361
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name(3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine
SMILESc1cnc([C@@H]2CN3CCCC[C@H]3CN2)nc1
InChIInChI=1S/C12H18N4/c1-2-7-16-9-11(15-8-10(16)4-1)12-13-5-3-6-14-12/h3,5-6,10-11,15H,1-2,4,7-9H2/t10-,11-/m0/s1
InChIKeyUZZQEJZBIRNDLP-QWRGUYRKSA-N
XLogP0.98
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine with MolForge

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Related Compounds

1-(2-Pyrimidinyl)piperazine
CID 88747
1-(2-Pyrimidyl)piperazine hydrochloride
CID 2818457
4-(Cyclohexylamino)pyrimidine-2-carbonitrile
CID 16108884
N1-(4-(azepan-1-yl)pyrimidin-2-yl)ethane-1,2-diamine
CID 10198583
Pyrimidin-2-yl-{4-[2-(4-pyrimidin-2-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-amine
CID 10570997
4-(Piperazin-1-yl)pyrimidin-2-amine
CID 19969682
N-cyclopentyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 58227127
N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 58227143
4-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-2-amine
CID 58227165
1-(Pyrimidin-2-yl)piperidin-4-amine
CID 4778233
2-Piperazinylpyrimidine dihydrochloride
CID 11680272
N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-4-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 162669973

Frequently Asked Questions

What is the IUPAC name of (3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine?
The IUPAC name of (3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine (CID 134862361) is (3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine.
What is the SMILES notation for (3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine?
The canonical SMILES for (3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine is c1cnc([C@@H]2CN3CCCC[C@H]3CN2)nc1.
What is the InChIKey of (3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine?
The InChIKey is UZZQEJZBIRNDLP-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H18N4/c1-2-7-16-9-11(15-8-10(16)4-1)12-13-5-3-6-14-12/h3,5-6,10-11,15H,1-2,4,7-9H2/t10-,11-/m0/s1.
What are the key properties of (3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine?
(3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine has a molecular weight of 218.30 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine is sourced from PubChem (CID 134862361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).