(3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

C16H20N6 — CID 110139117

IUPAC(3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESCN(c1cccnn1)[C@@H]1CC[C@@H]2CN(c3ncccn3)C[C@@H]21
InChIInChI=1S/C16H20N6/c1-21(15-4-2-9-19-20-15)14-6-5-12-10-22(11-13(12)14)16-17-7-3-8-18-16/h2-4,7-9,12-14H,5-6,10-11H2,1H3/t12-,13+,14-/m1/s1
InChIKeyNSZSVXZBJWECHG-HZSPNIEDSA-N
MW296.38 g/mol
LogP1.62
Rot. Bonds3

About (3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

(3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (PubChem CID 110139117) has the molecular formula C16H20N6 and a molecular weight of 296.38 g/mol. Its IUPAC name is (3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.

Molecular Properties

Compound Name(3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
PubChem CID110139117
Molecular FormulaC16H20N6
Molecular Weight296.38 g/mol
Exact Mass296.17
IUPAC Name(3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESCN(c1cccnn1)[C@@H]1CC[C@@H]2CN(c3ncccn3)C[C@@H]21
InChIInChI=1S/C16H20N6/c1-21(15-4-2-9-19-20-15)14-6-5-12-10-22(11-13(12)14)16-17-7-3-8-18-16/h2-4,7-9,12-14H,5-6,10-11H2,1H3/t12-,13+,14-/m1/s1
InChIKeyNSZSVXZBJWECHG-HZSPNIEDSA-N
XLogP1.62
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The IUPAC name of (3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (CID 110139117) is (3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.
What is the SMILES notation for (3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The canonical SMILES for (3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is CN(c1cccnn1)[C@@H]1CC[C@@H]2CN(c3ncccn3)C[C@@H]21.
What is the InChIKey of (3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The InChIKey is NSZSVXZBJWECHG-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H20N6/c1-21(15-4-2-9-19-20-15)14-6-5-12-10-22(11-13(12)14)16-17-7-3-8-18-16/h2-4,7-9,12-14H,5-6,10-11H2,1H3/t12-,13+,14-/m1/s1.
What are the key properties of (3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
(3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine has a molecular weight of 296.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-N-methyl-N-pyridazin-3-yl-2-pyrimidin-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is sourced from PubChem (CID 110139117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).