2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

C13H19FN4 — CID 70734972

IUPAC2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(N[C@H]2CC[C@@H]3CCC[C@@H]32)ncc1F
InChIInChI=1S/C13H19FN4/c1-15-12-10(14)7-16-13(18-12)17-11-6-5-8-3-2-4-9(8)11/h7-9,11H,2-6H2,1H3,(H2,15,16,17,18)/t8-,9-,11-/m0/s1
InChIKeyQTRDQFROZYHZHA-QXEWZRGKSA-N
MW250.32 g/mol
LogP2.65
Rot. Bonds3

About 2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (PubChem CID 70734972) has the molecular formula C13H19FN4 and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
PubChem CID70734972
Molecular FormulaC13H19FN4
Molecular Weight250.32 g/mol
Exact Mass250.16
IUPAC Name2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(N[C@H]2CC[C@@H]3CCC[C@@H]32)ncc1F
InChIInChI=1S/C13H19FN4/c1-15-12-10(14)7-16-13(18-12)17-11-6-5-8-3-2-4-9(8)11/h7-9,11H,2-6H2,1H3,(H2,15,16,17,18)/t8-,9-,11-/m0/s1
InChIKeyQTRDQFROZYHZHA-QXEWZRGKSA-N
XLogP2.65
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (CID 70734972) is 2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is CNc1nc(N[C@H]2CC[C@@H]3CCC[C@@H]32)ncc1F.
What is the InChIKey of 2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is QTRDQFROZYHZHA-QXEWZRGKSA-N. The full InChI is InChI=1S/C13H19FN4/c1-15-12-10(14)7-16-13(18-12)17-11-6-5-8-3-2-4-9(8)11/h7-9,11H,2-6H2,1H3,(H2,15,16,17,18)/t8-,9-,11-/m0/s1.
What are the key properties of 2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 250.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 70734972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).