(3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C12H16ClN3 — CID 129381760

IUPAC(3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCc1nc(Cl)cc(N2C[C@H]3CCC[C@@H]3C2)n1
InChIInChI=1S/C12H16ClN3/c1-8-14-11(13)5-12(15-8)16-6-9-3-2-4-10(9)7-16/h5,9-10H,2-4,6-7H2,1H3/t9-,10-/m1/s1
InChIKeyYQXBEFMHNMRZSQ-NXEZZACHSA-N
MW237.73 g/mol
LogP2.67
Rot. Bonds1

About (3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 129381760) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is (3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID129381760
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name(3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCc1nc(Cl)cc(N2C[C@H]3CCC[C@@H]3C2)n1
InChIInChI=1S/C12H16ClN3/c1-8-14-11(13)5-12(15-8)16-6-9-3-2-4-10(9)7-16/h5,9-10H,2-4,6-7H2,1H3/t9-,10-/m1/s1
InChIKeyYQXBEFMHNMRZSQ-NXEZZACHSA-N
XLogP2.67
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 169246460
5-(6-chloro-2-methylpyrimidin-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 121205987
(2S,6S)-4-(6-chloro-2-methylpyrimidin-4-yl)-2,6-dimethylmorpholine
CID 129367907
1-(6-chloro-2-methylpyrimidin-4-yl)azepane
CID 62480915
(3aR,6aR)-2-(6-chloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 129380883
2-(6-chloro-2-methylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78918766
1-(6-chloro-2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 121204774
4-chloro-6-(3-methoxypyrrolidin-1-yl)-2-methylpyrimidine
CID 108773094
4-chloro-6-(3-ethylpyrrolidin-1-yl)-2-methylpyrimidine
CID 115689812
[(3R)-1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 129393742
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-amine
CID 112725444
[1-(6-chloro-2-methylpyrimidin-4-yl)-4-methylpyrrolidin-3-yl]methanol
CID 121202573

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 129381760) is (3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Cc1nc(Cl)cc(N2C[C@H]3CCC[C@@H]3C2)n1.
What is the InChIKey of (3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is YQXBEFMHNMRZSQ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-8-14-11(13)5-12(15-8)16-6-9-3-2-4-10(9)7-16/h5,9-10H,2-4,6-7H2,1H3/t9-,10-/m1/s1.
What are the key properties of (3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 237.73 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 129381760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).