2-[4-(7-methylspiro[1,3-benzodioxole-2,1'-cycloheptane]-5-yl)piperazin-1-yl]pyrimidine

C22H28N4O2 — CID 54000431

IUPAC2-[4-(7-methylspiro[1,3-benzodioxole-2,1'-cycloheptane]-5-yl)piperazin-1-yl]pyrimidine
SMILESCc1cc(N2CCN(c3ncccn3)CC2)cc2c1OC1(CCCCCC1)O2
InChIInChI=1S/C22H28N4O2/c1-17-15-18(25-11-13-26(14-12-25)21-23-9-6-10-24-21)16-19-20(17)28-22(27-19)7-4-2-3-5-8-22/h6,9-10,15-16H,2-5,7-8,11-14H2,1H3
InChIKeyKLEODUSIWQEWAB-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.93
Rot. Bonds2

About 2-[4-(7-methylspiro[1,3-benzodioxole-2,1'-cycloheptane]-5-yl)piperazin-1-yl]pyrimidine

2-[4-(7-methylspiro[1,3-benzodioxole-2,1'-cycloheptane]-5-yl)piperazin-1-yl]pyrimidine (PubChem CID 54000431) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[4-(7-methylspiro[1,3-benzodioxole-2,1'-cycloheptane]-5-yl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(7-methylspiro[1,3-benzodioxole-2,1'-cycloheptane]-5-yl)piperazin-1-yl]pyrimidine
PubChem CID54000431
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-[4-(7-methylspiro[1,3-benzodioxole-2,1'-cycloheptane]-5-yl)piperazin-1-yl]pyrimidine
SMILESCc1cc(N2CCN(c3ncccn3)CC2)cc2c1OC1(CCCCCC1)O2
InChIInChI=1S/C22H28N4O2/c1-17-15-18(25-11-13-26(14-12-25)21-23-9-6-10-24-21)16-19-20(17)28-22(27-19)7-4-2-3-5-8-22/h6,9-10,15-16H,2-5,7-8,11-14H2,1H3
InChIKeyKLEODUSIWQEWAB-UHFFFAOYSA-N
XLogP3.93
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(6-chloro-5-methyl-3-pyridinyl)piperazin-1-yl]pyrimidine
CID 82225033
2,8-di(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decane
CID 97369995
2-methyl-7-pyrimidin-2-yl-2,7-diazaspiro[3.5]nonane
CID 171070249
[1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]cyclopentyl]methanamine
CID 62262303
ethane;2-(4-methylpiperazin-1-yl)pyrimidine
CID 143004762
6-methyl-4-piperidin-1-yl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine
CID 59867504
6-chloro-4-methyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine
CID 59867376
[1-(4-pyrimidin-2-ylpiperazin-1-yl)cyclopentyl]methanamine
CID 24691066
2-pyrimidin-2-yl-2-azaspiro[3.3]heptane
CID 118413240
4-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-2-carbonitrile
CID 47092348
4-(4-methylphenyl)-1-pyrimidin-2-ylpiperidin-4-ol
CID 95811440
2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine
CID 47439803

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-methylspiro[1,3-benzodioxole-2,1'-cycloheptane]-5-yl)piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-(7-methylspiro[1,3-benzodioxole-2,1'-cycloheptane]-5-yl)piperazin-1-yl]pyrimidine (CID 54000431) is 2-[4-(7-methylspiro[1,3-benzodioxole-2,1'-cycloheptane]-5-yl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-(7-methylspiro[1,3-benzodioxole-2,1'-cycloheptane]-5-yl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-(7-methylspiro[1,3-benzodioxole-2,1'-cycloheptane]-5-yl)piperazin-1-yl]pyrimidine is Cc1cc(N2CCN(c3ncccn3)CC2)cc2c1OC1(CCCCCC1)O2.
What is the InChIKey of 2-[4-(7-methylspiro[1,3-benzodioxole-2,1'-cycloheptane]-5-yl)piperazin-1-yl]pyrimidine?
The InChIKey is KLEODUSIWQEWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-17-15-18(25-11-13-26(14-12-25)21-23-9-6-10-24-21)16-19-20(17)28-22(27-19)7-4-2-3-5-8-22/h6,9-10,15-16H,2-5,7-8,11-14H2,1H3.
What are the key properties of 2-[4-(7-methylspiro[1,3-benzodioxole-2,1'-cycloheptane]-5-yl)piperazin-1-yl]pyrimidine?
2-[4-(7-methylspiro[1,3-benzodioxole-2,1'-cycloheptane]-5-yl)piperazin-1-yl]pyrimidine has a molecular weight of 380.49 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-methylspiro[1,3-benzodioxole-2,1'-cycloheptane]-5-yl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 54000431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).