1-[(1-methylpiperidin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

C12H16N4O2 — CID 79873759

IUPAC1-[(1-methylpiperidin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCN1CCCCC1Cn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N4O2/c1-15-5-3-2-4-10(15)8-16-7-9(6-13)11(17)14-12(16)18/h7,10H,2-5,8H2,1H3,(H,14,17,18)
InChIKeyBBQKTTNOXGIGAO-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.11
Rot. Bonds2

About 1-[(1-methylpiperidin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[(1-methylpiperidin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79873759) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-[(1-methylpiperidin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[(1-methylpiperidin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79873759
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-[(1-methylpiperidin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCN1CCCCC1Cn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N4O2/c1-15-5-3-2-4-10(15)8-16-7-9(6-13)11(17)14-12(16)18/h7,10H,2-5,8H2,1H3,(H,14,17,18)
InChIKeyBBQKTTNOXGIGAO-UHFFFAOYSA-N
XLogP-0.11
TPSA81.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-N-hexyl-2,4-dioxo-pyrimidine-1-carboxamide
CID 71654963
1,3-Dimethyl-2,4-dioxo-6-[(2-oxo-2-piperidin-1-ylethyl)amino]pyrimidine-5-carbonitrile
CID 56796800
1-Cyclohexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 239271
3-cyclohexyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 349883
4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 95973287
m-Piperidinyl thymine
CID 51050595
1-Hexyl-2,4-dioxopyrimidine-5-carbonitrile
CID 1815363
5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide;molecular hydrogen
CID 145675851
(E)-2-cyano-N-cyclohexyl-3-[(1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl)methylamino]prop-2-enamide
CID 168118845
3-Cyclohexyl-1-methyl-2,4-dioxopyrimidine-5-carbonitrile
CID 13320962
1,3-Dimethyl-4-(2-methylpiperidin-1-yl)-2,6-dioxopyrimidine-5-carbonitrile
CID 17432340
1,3-Dimethyl-2,4-dioxo-6-[(1-propan-2-ylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 17558659

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpiperidin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[(1-methylpiperidin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 79873759) is 1-[(1-methylpiperidin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[(1-methylpiperidin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[(1-methylpiperidin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is CN1CCCCC1Cn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1-methylpiperidin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is BBQKTTNOXGIGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-15-5-3-2-4-10(15)8-16-7-9(6-13)11(17)14-12(16)18/h7,10H,2-5,8H2,1H3,(H,14,17,18).
What are the key properties of 1-[(1-methylpiperidin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[(1-methylpiperidin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 248.29 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpiperidin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79873759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).