1-[3-[3-aminopropyl(methyl)amino]propyl]-2,4-dioxopyrimidine-5-carbonitrile

C12H19N5O2 — CID 57339167

IUPAC1-[3-[3-aminopropyl(methyl)amino]propyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCN(CCCN)CCCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H19N5O2/c1-16(5-2-4-13)6-3-7-17-9-10(8-14)11(18)15-12(17)19/h9H,2-7,13H2,1H3,(H,15,18,19)
InChIKeyVKPAPKVJWAXCHS-UHFFFAOYSA-N
MW265.32 g/mol
LogP-0.92
Rot. Bonds7

About 1-[3-[3-aminopropyl(methyl)amino]propyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[3-[3-aminopropyl(methyl)amino]propyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 57339167) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-[3-[3-aminopropyl(methyl)amino]propyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[3-[3-aminopropyl(methyl)amino]propyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID57339167
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name1-[3-[3-aminopropyl(methyl)amino]propyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCN(CCCN)CCCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H19N5O2/c1-16(5-2-4-13)6-3-7-17-9-10(8-14)11(18)15-12(17)19/h9H,2-7,13H2,1H3,(H,15,18,19)
InChIKeyVKPAPKVJWAXCHS-UHFFFAOYSA-N
XLogP-0.92
TPSA107.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-aminopropyl(methyl)amino]propyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[3-[3-aminopropyl(methyl)amino]propyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 57339167) is 1-[3-[3-aminopropyl(methyl)amino]propyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[3-[3-aminopropyl(methyl)amino]propyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[3-[3-aminopropyl(methyl)amino]propyl]-2,4-dioxopyrimidine-5-carbonitrile is CN(CCCN)CCCn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-[3-[3-aminopropyl(methyl)amino]propyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is VKPAPKVJWAXCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-16(5-2-4-13)6-3-7-17-9-10(8-14)11(18)15-12(17)19/h9H,2-7,13H2,1H3,(H,15,18,19).
What are the key properties of 1-[3-[3-aminopropyl(methyl)amino]propyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[3-[3-aminopropyl(methyl)amino]propyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 265.32 g/mol, XLogP of -0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-aminopropyl(methyl)amino]propyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 57339167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).