3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile

C20H20N4O — CID 163311891

IUPAC3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile
SMILESCc1ncc2c(n1)C1(CCCN(C(=O)c3cccc(C#N)c3)C1)CC2
InChIInChI=1S/C20H20N4O/c1-14-22-12-17-6-8-20(18(17)23-14)7-3-9-24(13-20)19(25)16-5-2-4-15(10-16)11-21/h2,4-5,10,12H,3,6-9,13H2,1H3
InChIKeyGBAXQNXMLPTAKG-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.78
Rot. Bonds1

About 3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile

3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile (PubChem CID 163311891) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile
PubChem CID163311891
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile
SMILESCc1ncc2c(n1)C1(CCCN(C(=O)c3cccc(C#N)c3)C1)CC2
InChIInChI=1S/C20H20N4O/c1-14-22-12-17-6-8-20(18(17)23-14)7-3-9-24(13-20)19(25)16-5-2-4-15(10-16)11-21/h2,4-5,10,12H,3,6-9,13H2,1H3
InChIKeyGBAXQNXMLPTAKG-UHFFFAOYSA-N
XLogP2.78
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-6-yl-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 135108669
(2-methoxy-4-pyridinyl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163315799
(6-amino-3-pyridinyl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163309459
(2-ethylphenyl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 135118382
(5-methyl-2-phenyl-1H-imidazol-4-yl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 135116258
(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone
CID 135088689
3-(4-oxo-2-pyridin-3-ylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile
CID 155507593
cyclopent-3-en-1-yl-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163313837
2-methyl-N-[3-(trifluoromethyl)phenyl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carboxamide
CID 135100517
2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)pyridine-4-carbonitrile
CID 163314786
3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 135094831
(4-chloro-1-methylpyrazol-3-yl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163314676

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile?
The IUPAC name of 3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile (CID 163311891) is 3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile.
What is the SMILES notation for 3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile?
The canonical SMILES for 3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile is Cc1ncc2c(n1)C1(CCCN(C(=O)c3cccc(C#N)c3)C1)CC2.
What is the InChIKey of 3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile?
The InChIKey is GBAXQNXMLPTAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-14-22-12-17-6-8-20(18(17)23-14)7-3-9-24(13-20)19(25)16-5-2-4-15(10-16)11-21/h2,4-5,10,12H,3,6-9,13H2,1H3.
What are the key properties of 3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile?
3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile has a molecular weight of 332.41 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile is sourced from PubChem (CID 163311891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).