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

C15H22N4O2 — CID 175965195

IUPAC(3aS,6aR)-5-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
SMILESCc1cc(C(C)(C)O)nc(N2C[C@H]3CN(C=O)C[C@H]3C2)n1
InChIInChI=1S/C15H22N4O2/c1-10-4-13(15(2,3)21)17-14(16-10)19-7-11-5-18(9-20)6-12(11)8-19/h4,9,11-12,21H,5-8H2,1-3H3/t11-,12+
InChIKeyVVWGLQDJYISFFQ-TXEJJXNPSA-N
MW290.37 g/mol
LogP0.54
Rot. Bonds3

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

(3aS,6aR)-5-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde (PubChem CID 175965195) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is (3aS,6aR)-5-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name(3aS,6aR)-5-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
PubChem CID175965195
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name(3aS,6aR)-5-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
SMILESCc1cc(C(C)(C)O)nc(N2C[C@H]3CN(C=O)C[C@H]3C2)n1
InChIInChI=1S/C15H22N4O2/c1-10-4-13(15(2,3)21)17-14(16-10)19-7-11-5-18(9-20)6-12(11)8-19/h4,9,11-12,21H,5-8H2,1-3H3/t11-,12+
InChIKeyVVWGLQDJYISFFQ-TXEJJXNPSA-N
XLogP0.54
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The IUPAC name of (3aS,6aR)-5-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde (CID 175965195) is (3aS,6aR)-5-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-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-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The canonical SMILES for (3aS,6aR)-5-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde is Cc1cc(C(C)(C)O)nc(N2C[C@H]3CN(C=O)C[C@H]3C2)n1.
What is the InChIKey of (3aS,6aR)-5-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The InChIKey is VVWGLQDJYISFFQ-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-10-4-13(15(2,3)21)17-14(16-10)19-7-11-5-18(9-20)6-12(11)8-19/h4,9,11-12,21H,5-8H2,1-3H3/t11-,12+.
What are the key properties of (3aS,6aR)-5-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
(3aS,6aR)-5-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde has a molecular weight of 290.37 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde is sourced from PubChem (CID 175965195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).