N-[(5-ethenyl-6-methylidene-1H-pyrimidin-2-yl)methyl]butan-1-amine

C12H19N3 — CID 90202108

IUPACN-[(5-ethenyl-6-methylidene-1H-pyrimidin-2-yl)methyl]butan-1-amine
SMILESC=CC1=CN=C(CNCCCC)NC1=C
InChIInChI=1S/C12H19N3/c1-4-6-7-13-9-12-14-8-11(5-2)10(3)15-12/h5,8,13H,2-4,6-7,9H2,1H3,(H,14,15)
InChIKeyHPRYRNWWKJVKHN-UHFFFAOYSA-N
MW205.30 g/mol
LogP1.96
Rot. Bonds6

About N-[(5-ethenyl-6-methylidene-1H-pyrimidin-2-yl)methyl]butan-1-amine

N-[(5-ethenyl-6-methylidene-1H-pyrimidin-2-yl)methyl]butan-1-amine (PubChem CID 90202108) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is N-[(5-ethenyl-6-methylidene-1H-pyrimidin-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(5-ethenyl-6-methylidene-1H-pyrimidin-2-yl)methyl]butan-1-amine
PubChem CID90202108
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC NameN-[(5-ethenyl-6-methylidene-1H-pyrimidin-2-yl)methyl]butan-1-amine
SMILESC=CC1=CN=C(CNCCCC)NC1=C
InChIInChI=1S/C12H19N3/c1-4-6-7-13-9-12-14-8-11(5-2)10(3)15-12/h5,8,13H,2-4,6-7,9H2,1H3,(H,14,15)
InChIKeyHPRYRNWWKJVKHN-UHFFFAOYSA-N
XLogP1.96
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethenyl-6-methylidene-1H-pyrimidin-2-yl)methyl]butan-1-amine?
The IUPAC name of N-[(5-ethenyl-6-methylidene-1H-pyrimidin-2-yl)methyl]butan-1-amine (CID 90202108) is N-[(5-ethenyl-6-methylidene-1H-pyrimidin-2-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(5-ethenyl-6-methylidene-1H-pyrimidin-2-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(5-ethenyl-6-methylidene-1H-pyrimidin-2-yl)methyl]butan-1-amine is C=CC1=CN=C(CNCCCC)NC1=C.
What is the InChIKey of N-[(5-ethenyl-6-methylidene-1H-pyrimidin-2-yl)methyl]butan-1-amine?
The InChIKey is HPRYRNWWKJVKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-4-6-7-13-9-12-14-8-11(5-2)10(3)15-12/h5,8,13H,2-4,6-7,9H2,1H3,(H,14,15).
What are the key properties of N-[(5-ethenyl-6-methylidene-1H-pyrimidin-2-yl)methyl]butan-1-amine?
N-[(5-ethenyl-6-methylidene-1H-pyrimidin-2-yl)methyl]butan-1-amine has a molecular weight of 205.30 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethenyl-6-methylidene-1H-pyrimidin-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 90202108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).