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

C14H21FN4 — CID 174180986

IUPAC(3aR,6aS)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cnc(N2C[C@H]3CNC[C@H]3C2)nc1C(C)(C)F
InChIInChI=1S/C14H21FN4/c1-9-4-17-13(18-12(9)14(2,3)15)19-7-10-5-16-6-11(10)8-19/h4,10-11,16H,5-8H2,1-3H3/t10-,11+
InChIKeyPYZBZHFCMFEMIE-PHIMTYICSA-N
MW264.35 g/mol
LogP1.65
Rot. Bonds2

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

(3aR,6aS)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 174180986) has the molecular formula C14H21FN4 and a molecular weight of 264.35 g/mol. Its IUPAC name is (3aR,6aS)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID174180986
Molecular FormulaC14H21FN4
Molecular Weight264.35 g/mol
Exact Mass264.18
IUPAC Name(3aR,6aS)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cnc(N2C[C@H]3CNC[C@H]3C2)nc1C(C)(C)F
InChIInChI=1S/C14H21FN4/c1-9-4-17-13(18-12(9)14(2,3)15)19-7-10-5-16-6-11(10)8-19/h4,10-11,16H,5-8H2,1-3H3/t10-,11+
InChIKeyPYZBZHFCMFEMIE-PHIMTYICSA-N
XLogP1.65
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 174180986) is (3aR,6aS)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1cnc(N2C[C@H]3CNC[C@H]3C2)nc1C(C)(C)F.
What is the InChIKey of (3aR,6aS)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is PYZBZHFCMFEMIE-PHIMTYICSA-N. The full InChI is InChI=1S/C14H21FN4/c1-9-4-17-13(18-12(9)14(2,3)15)19-7-10-5-16-6-11(10)8-19/h4,10-11,16H,5-8H2,1-3H3/t10-,11+.
What are the key properties of (3aR,6aS)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 264.35 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 174180986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).