N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine

C10H11N3 — CID 142199521

IUPACN-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine
SMILESC=C/C=C(\C=C)Nc1ncccn1
InChIInChI=1S/C10H11N3/c1-3-6-9(4-2)13-10-11-7-5-8-12-10/h3-8H,1-2H2,(H,11,12,13)/b9-6+
InChIKeyWQCAGLFZIQAZMU-RMKNXTFCSA-N
MW173.22 g/mol
LogP2.14
Rot. Bonds4

About N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine

N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine (PubChem CID 142199521) has the molecular formula C10H11N3 and a molecular weight of 173.22 g/mol. Its IUPAC name is N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine
PubChem CID142199521
Molecular FormulaC10H11N3
Molecular Weight173.22 g/mol
Exact Mass173.10
IUPAC NameN-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine
SMILESC=C/C=C(\C=C)Nc1ncccn1
InChIInChI=1S/C10H11N3/c1-3-6-9(4-2)13-10-11-7-5-8-12-10/h3-8H,1-2H2,(H,11,12,13)/b9-6+
InChIKeyWQCAGLFZIQAZMU-RMKNXTFCSA-N
XLogP2.14
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine (CID 142199521) is N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine is C=C/C=C(\C=C)Nc1ncccn1.
What is the InChIKey of N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine?
The InChIKey is WQCAGLFZIQAZMU-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H11N3/c1-3-6-9(4-2)13-10-11-7-5-8-12-10/h3-8H,1-2H2,(H,11,12,13)/b9-6+.
What are the key properties of N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine?
N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine has a molecular weight of 173.22 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 142199521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).