2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine

C23H37N3O — CID 166458947

IUPAC2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine
SMILESCC(C)C=O.CC(C)c1ncc(C2CCN(C3CC4(CCC4)C3)CC2)cn1
InChIInChI=1S/C19H29N3.C4H8O/c1-14(2)18-20-12-16(13-21-18)15-4-8-22(9-5-15)17-10-19(11-17)6-3-7-19;1-4(2)3-5/h12-15,17H,3-11H2,1-2H3;3-4H,1-2H3
InChIKeyZNRGCBGUNUZGOA-UHFFFAOYSA-N
MW371.57 g/mol
LogP4.95
Rot. Bonds4

About 2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine

2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine (PubChem CID 166458947) has the molecular formula C23H37N3O and a molecular weight of 371.57 g/mol. Its IUPAC name is 2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine.

Molecular Properties

Compound Name2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine
PubChem CID166458947
Molecular FormulaC23H37N3O
Molecular Weight371.57 g/mol
Exact Mass371.29
IUPAC Name2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine
SMILESCC(C)C=O.CC(C)c1ncc(C2CCN(C3CC4(CCC4)C3)CC2)cn1
InChIInChI=1S/C19H29N3.C4H8O/c1-14(2)18-20-12-16(13-21-18)15-4-8-22(9-5-15)17-10-19(11-17)6-3-7-19;1-4(2)3-5/h12-15,17H,3-11H2,1-2H3;3-4H,1-2H3
InChIKeyZNRGCBGUNUZGOA-UHFFFAOYSA-N
XLogP4.95
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 54.95
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 2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine?
The IUPAC name of 2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine (CID 166458947) is 2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine.
What is the SMILES notation for 2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine?
The canonical SMILES for 2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine is CC(C)C=O.CC(C)c1ncc(C2CCN(C3CC4(CCC4)C3)CC2)cn1.
What is the InChIKey of 2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine?
The InChIKey is ZNRGCBGUNUZGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3.C4H8O/c1-14(2)18-20-12-16(13-21-18)15-4-8-22(9-5-15)17-10-19(11-17)6-3-7-19;1-4(2)3-5/h12-15,17H,3-11H2,1-2H3;3-4H,1-2H3.
What are the key properties of 2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine?
2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine has a molecular weight of 371.57 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine is sourced from PubChem (CID 166458947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).