1-(3-methylbutanimidoyl)pyrimidin-2-imine

C9H14N4 — CID 170599585

IUPAC1-(3-methylbutanimidoyl)pyrimidin-2-imine
SMILES[H]/N=C(\CC(C)C)n1cccn/c1=N\[H]
InChIInChI=1S/C9H14N4/c1-7(2)6-8(10)13-5-3-4-12-9(13)11/h3-5,7,10-11H,6H2,1-2H3/b10-8+,11-9+
InChIKeyPFHMYAXIJTWBCI-GFULKKFKSA-N
MW178.24 g/mol
LogP1.23
Rot. Bonds2

About 1-(3-methylbutanimidoyl)pyrimidin-2-imine

1-(3-methylbutanimidoyl)pyrimidin-2-imine (PubChem CID 170599585) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 1-(3-methylbutanimidoyl)pyrimidin-2-imine.

Molecular Properties

Compound Name1-(3-methylbutanimidoyl)pyrimidin-2-imine
PubChem CID170599585
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name1-(3-methylbutanimidoyl)pyrimidin-2-imine
SMILES[H]/N=C(\CC(C)C)n1cccn/c1=N\[H]
InChIInChI=1S/C9H14N4/c1-7(2)6-8(10)13-5-3-4-12-9(13)11/h3-5,7,10-11H,6H2,1-2H3/b10-8+,11-9+
InChIKeyPFHMYAXIJTWBCI-GFULKKFKSA-N
XLogP1.23
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutanimidoyl)pyrimidin-2-imine?
The IUPAC name of 1-(3-methylbutanimidoyl)pyrimidin-2-imine (CID 170599585) is 1-(3-methylbutanimidoyl)pyrimidin-2-imine.
What is the SMILES notation for 1-(3-methylbutanimidoyl)pyrimidin-2-imine?
The canonical SMILES for 1-(3-methylbutanimidoyl)pyrimidin-2-imine is [H]/N=C(\CC(C)C)n1cccn/c1=N\[H].
What is the InChIKey of 1-(3-methylbutanimidoyl)pyrimidin-2-imine?
The InChIKey is PFHMYAXIJTWBCI-GFULKKFKSA-N. The full InChI is InChI=1S/C9H14N4/c1-7(2)6-8(10)13-5-3-4-12-9(13)11/h3-5,7,10-11H,6H2,1-2H3/b10-8+,11-9+.
What are the key properties of 1-(3-methylbutanimidoyl)pyrimidin-2-imine?
1-(3-methylbutanimidoyl)pyrimidin-2-imine has a molecular weight of 178.24 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutanimidoyl)pyrimidin-2-imine is sourced from PubChem (CID 170599585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).