3-[[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile

C19H25N5O4 — CID 78793551

IUPAC3-[[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
SMILESCC(C)Cn1c(N)c(C(=O)CN(CCC#N)Cc2ccco2)c(=O)n(C)c1=O
InChIInChI=1S/C19H25N5O4/c1-13(2)10-24-17(21)16(18(26)22(3)19(24)27)15(25)12-23(8-5-7-20)11-14-6-4-9-28-14/h4,6,9,13H,5,8,10-12,21H2,1-3H3
InChIKeyGKLUCLDYLYDNFY-UHFFFAOYSA-N
MW387.44 g/mol
LogP0.98
Rot. Bonds9

About 3-[[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile

3-[[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile (PubChem CID 78793551) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
PubChem CID78793551
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name3-[[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
SMILESCC(C)Cn1c(N)c(C(=O)CN(CCC#N)Cc2ccco2)c(=O)n(C)c1=O
InChIInChI=1S/C19H25N5O4/c1-13(2)10-24-17(21)16(18(26)22(3)19(24)27)15(25)12-23(8-5-7-20)11-14-6-4-9-28-14/h4,6,9,13H,5,8,10-12,21H2,1-3H3
InChIKeyGKLUCLDYLYDNFY-UHFFFAOYSA-N
XLogP0.98
TPSA127.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-amino-5-[2-[(2-chlorophenyl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 31374340
2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(2-methylpropylcarbamoyl)acetamide
CID 86910979
2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 78822968
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 9332579
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
CID 27764111
3-[[2-(furan-2-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile
CID 62052823
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 3976756
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)butanamide
CID 60520035
3-amino-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-methylpropanamide
CID 62670366
N-(2-cyanoethyl)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 30037153
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-bromobenzoate
CID 3285427
2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid
CID 69029373

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile (CID 78793551) is 3-[[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile is CC(C)Cn1c(N)c(C(=O)CN(CCC#N)Cc2ccco2)c(=O)n(C)c1=O.
What is the InChIKey of 3-[[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile?
The InChIKey is GKLUCLDYLYDNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-13(2)10-24-17(21)16(18(26)22(3)19(24)27)15(25)12-23(8-5-7-20)11-14-6-4-9-28-14/h4,6,9,13H,5,8,10-12,21H2,1-3H3.
What are the key properties of 3-[[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile?
3-[[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile has a molecular weight of 387.44 g/mol, XLogP of 0.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 78793551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).