N-(5-butan-2-ylpyrimidin-4-yl)methanimine

C9H13N3 — CID 176663745

IUPACN-(5-butan-2-ylpyrimidin-4-yl)methanimine
SMILESC=Nc1ncncc1C(C)CC
InChIInChI=1S/C9H13N3/c1-4-7(2)8-5-11-6-12-9(8)10-3/h5-7H,3-4H2,1-2H3
InChIKeyKROVZDUFONMWGO-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.32
Rot. Bonds3

About N-(5-butan-2-ylpyrimidin-4-yl)methanimine

N-(5-butan-2-ylpyrimidin-4-yl)methanimine (PubChem CID 176663745) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is N-(5-butan-2-ylpyrimidin-4-yl)methanimine.

Molecular Properties

Compound NameN-(5-butan-2-ylpyrimidin-4-yl)methanimine
PubChem CID176663745
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC NameN-(5-butan-2-ylpyrimidin-4-yl)methanimine
SMILESC=Nc1ncncc1C(C)CC
InChIInChI=1S/C9H13N3/c1-4-7(2)8-5-11-6-12-9(8)10-3/h5-7H,3-4H2,1-2H3
InChIKeyKROVZDUFONMWGO-UHFFFAOYSA-N
XLogP2.32
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-butan-2-yl-4-methylpyrimidine
CID 138494924
5-butan-2-ylpyrimidin-4-amine
CID 176568045
5-butan-2-yl-4-propan-2-ylpyrimidine
CID 126657195
5-butan-2-yl-8-propan-2-ylquinazoline
CID 138572874
7-butan-2-ylfuro[3,2-d]pyrimidine
CID 145188383
N-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine
CID 59977966
3-butan-2-yl-5-propan-2-yl-2-prop-1-en-2-ylpyridine
CID 170059638
4-butan-2-yl-3-methylpyridine
CID 66641815
4-chloro-5-(3,3-dimethylbutan-2-yl)pyrimidine
CID 176739063
5-[(1R)-1-chloroethyl]-4-methylpyrimidine
CID 94587761
2-[(2S)-butan-2-yl]-1,3-oxazole
CID 89019255
1-(4-ethenylpyrimidin-5-yl)ethanethiol
CID 163904160

Frequently Asked Questions

What is the IUPAC name of N-(5-butan-2-ylpyrimidin-4-yl)methanimine?
The IUPAC name of N-(5-butan-2-ylpyrimidin-4-yl)methanimine (CID 176663745) is N-(5-butan-2-ylpyrimidin-4-yl)methanimine.
What is the SMILES notation for N-(5-butan-2-ylpyrimidin-4-yl)methanimine?
The canonical SMILES for N-(5-butan-2-ylpyrimidin-4-yl)methanimine is C=Nc1ncncc1C(C)CC.
What is the InChIKey of N-(5-butan-2-ylpyrimidin-4-yl)methanimine?
The InChIKey is KROVZDUFONMWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-4-7(2)8-5-11-6-12-9(8)10-3/h5-7H,3-4H2,1-2H3.
What are the key properties of N-(5-butan-2-ylpyrimidin-4-yl)methanimine?
N-(5-butan-2-ylpyrimidin-4-yl)methanimine has a molecular weight of 163.22 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butan-2-ylpyrimidin-4-yl)methanimine is sourced from PubChem (CID 176663745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).