[5-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]methanamine

C11H17N3 — CID 166945503

IUPAC[5-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]methanamine
SMILESNCC1C=CC=C(C2=NCCCN2)C1
InChIInChI=1S/C11H17N3/c12-8-9-3-1-4-10(7-9)11-13-5-2-6-14-11/h1,3-4,9H,2,5-8,12H2,(H,13,14)
InChIKeyITPORLFHFLMBHU-UHFFFAOYSA-N
MW191.28 g/mol
LogP0.84
Rot. Bonds2

About [5-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]methanamine

[5-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]methanamine (PubChem CID 166945503) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is [5-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]methanamine.

Molecular Properties

Compound Name[5-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]methanamine
PubChem CID166945503
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name[5-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]methanamine
SMILESNCC1C=CC=C(C2=NCCCN2)C1
InChIInChI=1S/C11H17N3/c12-8-9-3-1-4-10(7-9)11-13-5-2-6-14-11/h1,3-4,9H,2,5-8,12H2,(H,13,14)
InChIKeyITPORLFHFLMBHU-UHFFFAOYSA-N
XLogP0.84
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]methanamine?
The IUPAC name of [5-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]methanamine (CID 166945503) is [5-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]methanamine.
What is the SMILES notation for [5-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]methanamine?
The canonical SMILES for [5-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]methanamine is NCC1C=CC=C(C2=NCCCN2)C1.
What is the InChIKey of [5-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]methanamine?
The InChIKey is ITPORLFHFLMBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c12-8-9-3-1-4-10(7-9)11-13-5-2-6-14-11/h1,3-4,9H,2,5-8,12H2,(H,13,14).
What are the key properties of [5-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]methanamine?
[5-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]methanamine has a molecular weight of 191.28 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]methanamine is sourced from PubChem (CID 166945503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).