N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine

C16H24N4O — CID 139021598

IUPACN-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine
SMILESCOC1C[C@H]2CC(NC3CN(c4ccncn4)C3)C[C@H]2C1
InChIInChI=1S/C16H24N4O/c1-21-15-6-11-4-13(5-12(11)7-15)19-14-8-20(9-14)16-2-3-17-10-18-16/h2-3,10-15,19H,4-9H2,1H3/t11-,12+,13?,15?
InChIKeyMIRYHJATXVUZMG-DOOHLRMFSA-N
MW288.39 g/mol
LogP1.46
Rot. Bonds4

About N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine

N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine (PubChem CID 139021598) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine
PubChem CID139021598
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC NameN-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine
SMILESCOC1C[C@H]2CC(NC3CN(c4ccncn4)C3)C[C@H]2C1
InChIInChI=1S/C16H24N4O/c1-21-15-6-11-4-13(5-12(11)7-15)19-14-8-20(9-14)16-2-3-17-10-18-16/h2-3,10-15,19H,4-9H2,1H3/t11-,12+,13?,15?
InChIKeyMIRYHJATXVUZMG-DOOHLRMFSA-N
XLogP1.46
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine with MolForge

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Related Compounds

4-(4-methoxypiperidin-1-yl)pyrimidine
CID 140584286
1-pyrimidin-4-ylpyrrolidine-3,4-diamine
CID 90427993
4-methyl-1-pyrimidin-4-ylpyrrolidin-3-ol
CID 130949550
5-methyl-1-pyrimidin-4-ylpiperidin-3-ol
CID 130802853
5-(5,6-dimethylpyrimidin-4-yl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933577
N-ethyl-1-pyrimidin-4-ylpiperidin-3-amine
CID 78945406
methyl 4-pyrimidin-4-ylmorpholine-2-carboxylate
CID 115538521
(1-pyrimidin-4-ylpyrrolidin-3-yl)carbamic acid
CID 66765635
N-(4-methoxycyclohexyl)pyrimidin-4-amine
CID 123137829
2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone
CID 175800833
5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one
CID 20589860
(2R,3aS,7aR)-N-(2-methoxyethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366898

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine?
The IUPAC name of N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine (CID 139021598) is N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine.
What is the SMILES notation for N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine?
The canonical SMILES for N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine is COC1C[C@H]2CC(NC3CN(c4ccncn4)C3)C[C@H]2C1.
What is the InChIKey of N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine?
The InChIKey is MIRYHJATXVUZMG-DOOHLRMFSA-N. The full InChI is InChI=1S/C16H24N4O/c1-21-15-6-11-4-13(5-12(11)7-15)19-14-8-20(9-14)16-2-3-17-10-18-16/h2-3,10-15,19H,4-9H2,1H3/t11-,12+,13?,15?.
What are the key properties of N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine?
N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine has a molecular weight of 288.39 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-pyrimidin-4-ylazetidin-3-amine is sourced from PubChem (CID 139021598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).