1-[2-(diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile

C11H16N4O2 — CID 79873739

IUPAC1-[2-(diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCN(CC)CCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N4O2/c1-3-14(4-2)5-6-15-8-9(7-12)10(16)13-11(15)17/h8H,3-6H2,1-2H3,(H,13,16,17)
InChIKeyWFDACARCCWQEHA-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.25
Rot. Bonds5

About 1-[2-(diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[2-(diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79873739) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79873739
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name1-[2-(diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCN(CC)CCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N4O2/c1-3-14(4-2)5-6-15-8-9(7-12)10(16)13-11(15)17/h8H,3-6H2,1-2H3,(H,13,16,17)
InChIKeyWFDACARCCWQEHA-UHFFFAOYSA-N
XLogP-0.25
TPSA81.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.25
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-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 235106
1-[3-[4-[3-(5-Cyano-2,4-dioxopyrimidin-1-yl)propyl]piperazin-1-yl]propyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 1815303
4-(Ethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 12418534
1,3-Dimethyl-2,4-dioxo-6-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrimidine-5-carbonitrile
CID 45803603
1-Isopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 2779165
1-Ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 12261431
N-(2-diethylaminoethyl)-1-methyl-2,4-dioxo-pyrimidine-5-carboxamide
CID 176468645
3-(5-Methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanenitrile
CID 9989821
3,6-Dihydro-5-methyl-2,6-dioxo-1(2H)-pyrimidinepropanenitrile
CID 91277717
1-(3-Cyanopropyl)thymine
CID 10607808
1,3-Bis(methylaminomethyl)thymine
CID 129794139

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-(diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 79873739) is 1-[2-(diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is CCN(CC)CCn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is WFDACARCCWQEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-3-14(4-2)5-6-15-8-9(7-12)10(16)13-11(15)17/h8H,3-6H2,1-2H3,(H,13,16,17).
What are the key properties of 1-[2-(diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[2-(diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 236.27 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79873739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).