2-chloro-3-[(1Z,3Z)-hexa-1,3-dienyl]-4H-pyrimidine

C10H13ClN2 — CID 130412810

IUPAC2-chloro-3-[(1Z,3Z)-hexa-1,3-dienyl]-4H-pyrimidine
SMILESCC/C=C\C=C/N1CC=CN=C1Cl
InChIInChI=1S/C10H13ClN2/c1-2-3-4-5-8-13-9-6-7-12-10(13)11/h3-8H,2,9H2,1H3/b4-3-,8-5-
InChIKeyIAAVYGORAUUBLQ-UBNNFMAXSA-N
MW196.68 g/mol
LogP2.89
Rot. Bonds3

About 2-chloro-3-[(1Z,3Z)-hexa-1,3-dienyl]-4H-pyrimidine

2-chloro-3-[(1Z,3Z)-hexa-1,3-dienyl]-4H-pyrimidine (PubChem CID 130412810) has the molecular formula C10H13ClN2 and a molecular weight of 196.68 g/mol. Its IUPAC name is 2-chloro-3-[(1Z,3Z)-hexa-1,3-dienyl]-4H-pyrimidine.

Molecular Properties

Compound Name2-chloro-3-[(1Z,3Z)-hexa-1,3-dienyl]-4H-pyrimidine
PubChem CID130412810
Molecular FormulaC10H13ClN2
Molecular Weight196.68 g/mol
Exact Mass196.08
IUPAC Name2-chloro-3-[(1Z,3Z)-hexa-1,3-dienyl]-4H-pyrimidine
SMILESCC/C=C\C=C/N1CC=CN=C1Cl
InChIInChI=1S/C10H13ClN2/c1-2-3-4-5-8-13-9-6-7-12-10(13)11/h3-8H,2,9H2,1H3/b4-3-,8-5-
InChIKeyIAAVYGORAUUBLQ-UBNNFMAXSA-N
XLogP2.89
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(1Z,3Z)-hexa-1,3-dienyl]-4H-pyrimidine?
The IUPAC name of 2-chloro-3-[(1Z,3Z)-hexa-1,3-dienyl]-4H-pyrimidine (CID 130412810) is 2-chloro-3-[(1Z,3Z)-hexa-1,3-dienyl]-4H-pyrimidine.
What is the SMILES notation for 2-chloro-3-[(1Z,3Z)-hexa-1,3-dienyl]-4H-pyrimidine?
The canonical SMILES for 2-chloro-3-[(1Z,3Z)-hexa-1,3-dienyl]-4H-pyrimidine is CC/C=C\C=C/N1CC=CN=C1Cl.
What is the InChIKey of 2-chloro-3-[(1Z,3Z)-hexa-1,3-dienyl]-4H-pyrimidine?
The InChIKey is IAAVYGORAUUBLQ-UBNNFMAXSA-N. The full InChI is InChI=1S/C10H13ClN2/c1-2-3-4-5-8-13-9-6-7-12-10(13)11/h3-8H,2,9H2,1H3/b4-3-,8-5-.
What are the key properties of 2-chloro-3-[(1Z,3Z)-hexa-1,3-dienyl]-4H-pyrimidine?
2-chloro-3-[(1Z,3Z)-hexa-1,3-dienyl]-4H-pyrimidine has a molecular weight of 196.68 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(1Z,3Z)-hexa-1,3-dienyl]-4H-pyrimidine is sourced from PubChem (CID 130412810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).