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

C12H17N5O2 — CID 79874442

IUPAC1-[(1,4-dimethylpiperazin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCN1CCN(C)C(Cn2cc(C#N)c(=O)[nH]c2=O)C1
InChIInChI=1S/C12H17N5O2/c1-15-3-4-16(2)10(7-15)8-17-6-9(5-13)11(18)14-12(17)19/h6,10H,3-4,7-8H2,1-2H3,(H,14,18,19)
InChIKeyTWDSVQMXOKGTMI-UHFFFAOYSA-N
MW263.30 g/mol
LogP-1.35
Rot. Bonds2

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

1-[(1,4-dimethylpiperazin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79874442) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79874442
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCN1CCN(C)C(Cn2cc(C#N)c(=O)[nH]c2=O)C1
InChIInChI=1S/C12H17N5O2/c1-15-3-4-16(2)10(7-15)8-17-6-9(5-13)11(18)14-12(17)19/h6,10H,3-4,7-8H2,1-2H3,(H,14,18,19)
InChIKeyTWDSVQMXOKGTMI-UHFFFAOYSA-N
XLogP-1.35
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[4-[3-(5-Cyano-2,4-dioxopyrimidin-1-yl)propyl]piperazin-1-yl]propyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 1815303
1-Isopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 2779165
4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 95973287
5-(4-Methylpiperazinomethyl)uracil
CID 15031088
1-[3-(5-Cyano-2,4-dioxopyrimidin-1-yl)propyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 1815248
1-(2-(5-cyano-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 1815358
1-[3-[3-(5-Cyano-2,4-dioxopyrimidin-1-yl)propyl-methylamino]propyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 3676738
4-[2-[Di(propan-2-yl)amino]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 17564957
1-{3-[(3-Aminopropyl)(methyl)amino]propyl}-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CID 57339167
1-(Sec-butyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CID 12261434
Thymine 1-acetylpiperazine
CID 69676915
2,4-dioxo-3-propan-2-yl-1H-pyrimidine-5-carbonitrile
CID 154163390

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 79874442) is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is CN1CCN(C)C(Cn2cc(C#N)c(=O)[nH]c2=O)C1.
What is the InChIKey of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is TWDSVQMXOKGTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-15-3-4-16(2)10(7-15)8-17-6-9(5-13)11(18)14-12(17)19/h6,10H,3-4,7-8H2,1-2H3,(H,14,18,19).
What are the key properties of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 263.30 g/mol, XLogP of -1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79874442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).