5-[(5-imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile

C10H13N5O2 — CID 90710573

IUPAC5-[(5-imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile
SMILES[H]/N=C1\C(=O)NC(=O)N=C1N(C)CCCCC#N
InChIInChI=1S/C10H13N5O2/c1-15(6-4-2-3-5-11)8-7(12)9(16)14-10(17)13-8/h12H,2-4,6H2,1H3,(H,14,16,17)/b12-7-
InChIKeyVOMSILIVCLAEFJ-GHXNOFRVSA-N
MW235.25 g/mol
LogP0.28
Rot. Bonds4

About 5-[(5-imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile

5-[(5-imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile (PubChem CID 90710573) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 5-[(5-imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile.

Molecular Properties

Compound Name5-[(5-imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile
PubChem CID90710573
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name5-[(5-imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile
SMILES[H]/N=C1\C(=O)NC(=O)N=C1N(C)CCCCC#N
InChIInChI=1S/C10H13N5O2/c1-15(6-4-2-3-5-11)8-7(12)9(16)14-10(17)13-8/h12H,2-4,6H2,1H3,(H,14,16,17)/b12-7-
InChIKeyVOMSILIVCLAEFJ-GHXNOFRVSA-N
XLogP0.28
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile?
The IUPAC name of 5-[(5-imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile (CID 90710573) is 5-[(5-imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile.
What is the SMILES notation for 5-[(5-imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile?
The canonical SMILES for 5-[(5-imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile is [H]/N=C1\C(=O)NC(=O)N=C1N(C)CCCCC#N.
What is the InChIKey of 5-[(5-imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile?
The InChIKey is VOMSILIVCLAEFJ-GHXNOFRVSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-15(6-4-2-3-5-11)8-7(12)9(16)14-10(17)13-8/h12H,2-4,6H2,1H3,(H,14,16,17)/b12-7-.
What are the key properties of 5-[(5-imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile?
5-[(5-imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile has a molecular weight of 235.25 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-imino-2,6-dioxopyrimidin-4-yl)-methylamino]pentanenitrile is sourced from PubChem (CID 90710573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).