(3aS,6aR)-5-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde

C14H19FN4O — CID 175965193

IUPAC(3aS,6aR)-5-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
SMILESCC(C)(F)c1ccnc(N2C[C@H]3CN(C=O)C[C@H]3C2)n1
InChIInChI=1S/C14H19FN4O/c1-14(2,15)12-3-4-16-13(17-12)19-7-10-5-18(9-20)6-11(10)8-19/h3-4,9-11H,5-8H2,1-2H3/t10-,11+
InChIKeyOHAHPNCPTCSSNH-PHIMTYICSA-N
MW278.33 g/mol
LogP1.21
Rot. Bonds3

About (3aS,6aR)-5-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde

(3aS,6aR)-5-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde (PubChem CID 175965193) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is (3aS,6aR)-5-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name(3aS,6aR)-5-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
PubChem CID175965193
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name(3aS,6aR)-5-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
SMILESCC(C)(F)c1ccnc(N2C[C@H]3CN(C=O)C[C@H]3C2)n1
InChIInChI=1S/C14H19FN4O/c1-14(2,15)12-3-4-16-13(17-12)19-7-10-5-18(9-20)6-11(10)8-19/h3-4,9-11H,5-8H2,1-2H3/t10-,11+
InChIKeyOHAHPNCPTCSSNH-PHIMTYICSA-N
XLogP1.21
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The IUPAC name of (3aS,6aR)-5-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde (CID 175965193) is (3aS,6aR)-5-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde.
What is the SMILES notation for (3aS,6aR)-5-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The canonical SMILES for (3aS,6aR)-5-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde is CC(C)(F)c1ccnc(N2C[C@H]3CN(C=O)C[C@H]3C2)n1.
What is the InChIKey of (3aS,6aR)-5-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The InChIKey is OHAHPNCPTCSSNH-PHIMTYICSA-N. The full InChI is InChI=1S/C14H19FN4O/c1-14(2,15)12-3-4-16-13(17-12)19-7-10-5-18(9-20)6-11(10)8-19/h3-4,9-11H,5-8H2,1-2H3/t10-,11+.
What are the key properties of (3aS,6aR)-5-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
(3aS,6aR)-5-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde has a molecular weight of 278.33 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde is sourced from PubChem (CID 175965193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).