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

C9H12N4O2 — CID 79873978

IUPAC1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCN(C)CCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N4O2/c1-12(2)3-4-13-6-7(5-10)8(14)11-9(13)15/h6H,3-4H2,1-2H3,(H,11,14,15)
InChIKeyNTQPTOQNPRYUIP-UHFFFAOYSA-N
MW208.22 g/mol
LogP-1.03
Rot. Bonds3

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

1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79873978) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79873978
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCN(C)CCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N4O2/c1-12(2)3-4-13-6-7(5-10)8(14)11-9(13)15/h6H,3-4H2,1-2H3,(H,11,14,15)
InChIKeyNTQPTOQNPRYUIP-UHFFFAOYSA-N
XLogP-1.03
TPSA81.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Cyanouracil
CID 78145
1,5-Dimethyl-2,4(1H,3H)-pyrimidinedione
CID 95961
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-Ethylthymine
CID 5246756
1-Cyclopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 2779160
4-(Ethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 12418534
(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enenitrile
CID 44386108
1-Isopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 2779165
1-Butyl-5-methyl-2,4(1H,3H)-pyrimidinedione
CID 581039
1-Propylthymine
CID 10702254
1-Cyanomethylthymine
CID 11137485

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 79873978) is 1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is CN(C)CCn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is NTQPTOQNPRYUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-12(2)3-4-13-6-7(5-10)8(14)11-9(13)15/h6H,3-4H2,1-2H3,(H,11,14,15).
What are the key properties of 1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 208.22 g/mol, XLogP of -1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79873978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).