1-(4-methylpiperazin-1-yl)-2,4-dioxopyrimidine-5-carbonitrile

C10H13N5O2 — CID 83024058

IUPAC1-(4-methylpiperazin-1-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCN1CCN(n2cc(C#N)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C10H13N5O2/c1-13-2-4-14(5-3-13)15-7-8(6-11)9(16)12-10(15)17/h7H,2-5H2,1H3,(H,12,16,17)
InChIKeyBXWXWCRUGFAJTK-UHFFFAOYSA-N
MW235.25 g/mol
LogP-1.71
Rot. Bonds1

About 1-(4-methylpiperazin-1-yl)-2,4-dioxopyrimidine-5-carbonitrile

1-(4-methylpiperazin-1-yl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 83024058) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID83024058
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name1-(4-methylpiperazin-1-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCN1CCN(n2cc(C#N)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C10H13N5O2/c1-13-2-4-14(5-3-13)15-7-8(6-11)9(16)12-10(15)17/h7H,2-5H2,1H3,(H,12,16,17)
InChIKeyBXWXWCRUGFAJTK-UHFFFAOYSA-N
XLogP-1.71
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 5-1.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-Dioxo-1-piperidino-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CID 2763482
1-(Dimethylamino)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 246422
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-Morpholino-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CID 2763618
6-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 52233979
1-[2-(Diethylamino)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79873739
1-(2-(Dimethylamino)ethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 79873978
2,4-Dioxo-1-(1-piperidin-1-ylpropan-2-yl)pyrimidine-5-carbonitrile
CID 79874000
1-[(1,4-Dimethylpiperazin-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79874442
1-[2-[Ethyl(methyl)amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79875743
1-(1-Methylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79876250
2,4-Dioxo-1-(2-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile
CID 79876255

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2,4-dioxopyrimidine-5-carbonitrile (CID 83024058) is 1-(4-methylpiperazin-1-yl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2,4-dioxopyrimidine-5-carbonitrile is CN1CCN(n2cc(C#N)c(=O)[nH]c2=O)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is BXWXWCRUGFAJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-13-2-4-14(5-3-13)15-7-8(6-11)9(16)12-10(15)17/h7H,2-5H2,1H3,(H,12,16,17).
What are the key properties of 1-(4-methylpiperazin-1-yl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(4-methylpiperazin-1-yl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 235.25 g/mol, XLogP of -1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 83024058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).