3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one

C19H25N3O2 — CID 139028570

IUPAC3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC(=O)N2C3CCC2CC(=CC2CC2)C3)c(=O)c1C
InChIInChI=1S/C19H25N3O2/c1-12-13(2)20-11-21(19(12)24)10-18(23)22-16-5-6-17(22)9-15(8-16)7-14-3-4-14/h7,11,14,16-17H,3-6,8-10H2,1-2H3
InChIKeyXVAZLGXYDXQRGR-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.35
Rot. Bonds3

About 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one

3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 139028570) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
PubChem CID139028570
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC(=O)N2C3CCC2CC(=CC2CC2)C3)c(=O)c1C
InChIInChI=1S/C19H25N3O2/c1-12-13(2)20-11-21(19(12)24)10-18(23)22-16-5-6-17(22)9-15(8-16)7-14-3-4-14/h7,11,14,16-17H,3-6,8-10H2,1-2H3
InChIKeyXVAZLGXYDXQRGR-UHFFFAOYSA-N
XLogP2.35
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-6-methylpyrimidin-4-one
CID 139028579
5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one
CID 90616087
5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one
CID 131702154
5,6-dimethyl-3-[2-oxo-2-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one
CID 126852253
5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one
CID 129354905
5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 122268688
3-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]azetidine-1-carboxamide
CID 146022988
5,6-dimethyl-3-[2-oxo-2-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethyl]pyrimidin-4-one
CID 121150592
3-(4,5-dimethyl-6-oxopyrimidin-1-yl)propanamide
CID 131015419
3-[2-[(3R)-3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
CID 100654793
3-[2-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
CID 122279486
5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 100642595

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one (CID 139028570) is 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one is Cc1ncn(CC(=O)N2C3CCC2CC(=CC2CC2)C3)c(=O)c1C.
What is the InChIKey of 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is XVAZLGXYDXQRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-12-13(2)20-11-21(19(12)24)10-18(23)22-16-5-6-17(22)9-15(8-16)7-14-3-4-14/h7,11,14,16-17H,3-6,8-10H2,1-2H3.
What are the key properties of 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 327.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 139028570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).