3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile

C15H16N4O2 — CID 60918891

IUPAC3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile
SMILESCn1cc(CNCc2cccc(C#N)c2)c(=O)n(C)c1=O
InChIInChI=1S/C15H16N4O2/c1-18-10-13(14(20)19(2)15(18)21)9-17-8-12-5-3-4-11(6-12)7-16/h3-6,10,17H,8-9H2,1-2H3
InChIKeyFIOQWOOSFZKBSL-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.25
Rot. Bonds4

About 3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile

3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile (PubChem CID 60918891) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile
PubChem CID60918891
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile
SMILESCn1cc(CNCc2cccc(C#N)c2)c(=O)n(C)c1=O
InChIInChI=1S/C15H16N4O2/c1-18-10-13(14(20)19(2)15(18)21)9-17-8-12-5-3-4-11(6-12)7-16/h3-6,10,17H,8-9H2,1-2H3
InChIKeyFIOQWOOSFZKBSL-UHFFFAOYSA-N
XLogP0.25
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-5-[(pyridin-3-ylmethylamino)methyl]pyrimidine-2,4-dione
CID 28671943
1,3-dimethyl-5-[[(4-methylphenyl)methylamino]methyl]pyrimidine-2,4-dione
CID 28618755
1,3-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione
CID 28670574
3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
CID 60756328
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
2-[(3-cyanophenyl)methylamino]-N-methylacetamide
CID 43214956
methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60917853
3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile
CID 66408745
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile (CID 60918891) is 3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile is Cn1cc(CNCc2cccc(C#N)c2)c(=O)n(C)c1=O.
What is the InChIKey of 3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile?
The InChIKey is FIOQWOOSFZKBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-18-10-13(14(20)19(2)15(18)21)9-17-8-12-5-3-4-11(6-12)7-16/h3-6,10,17H,8-9H2,1-2H3.
What are the key properties of 3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile?
3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile has a molecular weight of 284.32 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 60918891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).