(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine

C13H17F3N6 — CID 142996742

IUPAC(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
SMILESCCCC1=C(Cn2ccnc2)N=CN(/C(=N\N)C(F)(F)F)C1
InChIInChI=1S/C13H17F3N6/c1-2-3-10-6-22(12(20-17)13(14,15)16)9-19-11(10)7-21-5-4-18-8-21/h4-5,8-9H,2-3,6-7,17H2,1H3/b20-12-
InChIKeyPEGKXPKGQUVKLV-NDENLUEZSA-N
MW314.31 g/mol
LogP2.12
Rot. Bonds4

About (Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine

(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine (PubChem CID 142996742) has the molecular formula C13H17F3N6 and a molecular weight of 314.31 g/mol. Its IUPAC name is (Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine.

Molecular Properties

Compound Name(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
PubChem CID142996742
Molecular FormulaC13H17F3N6
Molecular Weight314.31 g/mol
Exact Mass314.15
IUPAC Name(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
SMILESCCCC1=C(Cn2ccnc2)N=CN(/C(=N\N)C(F)(F)F)C1
InChIInChI=1S/C13H17F3N6/c1-2-3-10-6-22(12(20-17)13(14,15)16)9-19-11(10)7-21-5-4-18-8-21/h4-5,8-9H,2-3,6-7,17H2,1H3/b20-12-
InChIKeyPEGKXPKGQUVKLV-NDENLUEZSA-N
XLogP2.12
TPSA71.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine?
The IUPAC name of (Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine (CID 142996742) is (Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine.
What is the SMILES notation for (Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine?
The canonical SMILES for (Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine is CCCC1=C(Cn2ccnc2)N=CN(/C(=N\N)C(F)(F)F)C1.
What is the InChIKey of (Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine?
The InChIKey is PEGKXPKGQUVKLV-NDENLUEZSA-N. The full InChI is InChI=1S/C13H17F3N6/c1-2-3-10-6-22(12(20-17)13(14,15)16)9-19-11(10)7-21-5-4-18-8-21/h4-5,8-9H,2-3,6-7,17H2,1H3/b20-12-.
What are the key properties of (Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine?
(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine has a molecular weight of 314.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine is sourced from PubChem (CID 142996742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).