ethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine

C23H40N4O — CID 166458569

IUPACethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine
SMILESCC.CC(C)c1ncc(N2CCN(C3CC4(CCC4)C3)CC2)cn1.CCC=O
InChIInChI=1S/C18H28N4.C3H6O.C2H6/c1-14(2)17-19-12-16(13-20-17)22-8-6-21(7-9-22)15-10-18(11-15)4-3-5-18;1-2-3-4;1-2/h12-15H,3-11H2,1-2H3;3H,2H2,1H3;1-2H3
InChIKeyDZYDHBDCMYNXPD-UHFFFAOYSA-N
MW388.60 g/mol
LogP4.68
Rot. Bonds4

About ethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine

ethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine (PubChem CID 166458569) has the molecular formula C23H40N4O and a molecular weight of 388.60 g/mol. Its IUPAC name is ethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Nameethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine
PubChem CID166458569
Molecular FormulaC23H40N4O
Molecular Weight388.60 g/mol
Exact Mass388.32
IUPAC Nameethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine
SMILESCC.CC(C)c1ncc(N2CCN(C3CC4(CCC4)C3)CC2)cn1.CCC=O
InChIInChI=1S/C18H28N4.C3H6O.C2H6/c1-14(2)17-19-12-16(13-20-17)22-8-6-21(7-9-22)15-10-18(11-15)4-3-5-18;1-2-3-4;1-2/h12-15H,3-11H2,1-2H3;3H,2H2,1H3;1-2H3
InChIKeyDZYDHBDCMYNXPD-UHFFFAOYSA-N
XLogP4.68
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptane
CID 170613655
2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine
CID 166458947
phosphanylformaldehyde;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine
CID 170613481
ethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal
CID 170613616
1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one
CID 166459456
5-(4-cyclohexylpiperazin-1-yl)-2-propan-2-ylpyrimidine;propan-2-ol
CID 166459574
5-(azetidin-1-yl)-2-propan-2-ylpyrimidine
CID 170405320
1-[2-[4-(2-propan-2-ylpyrimidin-5-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one
CID 166458532
5-piperazin-1-yl-2-propan-2-ylpyrimidine
CID 84674611
2-methyl-1-[6-[(2S)-2-methyl-4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
CID 170612949
1-[7-[4-(2-propan-2-ylpyrimidin-5-yl)piperidin-1-yl]spiro[3.5]nonan-2-yl]ethanone
CID 166458469
2-propan-2-yl-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyrimidine
CID 168785842

Frequently Asked Questions

What is the IUPAC name of ethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine?
The IUPAC name of ethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine (CID 166458569) is ethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for ethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine?
The canonical SMILES for ethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine is CC.CC(C)c1ncc(N2CCN(C3CC4(CCC4)C3)CC2)cn1.CCC=O.
What is the InChIKey of ethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine?
The InChIKey is DZYDHBDCMYNXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4.C3H6O.C2H6/c1-14(2)17-19-12-16(13-20-17)22-8-6-21(7-9-22)15-10-18(11-15)4-3-5-18;1-2-3-4;1-2/h12-15H,3-11H2,1-2H3;3H,2H2,1H3;1-2H3.
What are the key properties of ethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine?
ethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine has a molecular weight of 388.60 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 166458569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).