N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide

C23H40FN7 — CID 142996601

IUPACN-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide
SMILESC/C=C/C1=C(Cn2ccnc2)N=CN(/N=C(/C)N)C1.CC.CC.CC/C=C\N=C\CF
InChIInChI=1S/C13H18N6.C6H10FN.2C2H6/c1-3-4-12-7-19(17-11(2)14)10-16-13(12)8-18-6-5-15-9-18;1-2-3-5-8-6-4-7;2*1-2/h3-6,9-10H,7-8H2,1-2H3,(H2,14,17);3,5-6H,2,4H2,1H3;2*1-2H3/b4-3+;5-3-,8-6+;;
InChIKeyLYULYOVYZBRXRZ-UXOARXMMSA-N
MW433.62 g/mol
LogP5.35
Rot. Bonds7

About N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide

N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide (PubChem CID 142996601) has the molecular formula C23H40FN7 and a molecular weight of 433.62 g/mol. Its IUPAC name is N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide.

Molecular Properties

Compound NameN-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide
PubChem CID142996601
Molecular FormulaC23H40FN7
Molecular Weight433.62 g/mol
Exact Mass433.33
IUPAC NameN-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide
SMILESC/C=C/C1=C(Cn2ccnc2)N=CN(/N=C(/C)N)C1.CC.CC.CC/C=C\N=C\CF
InChIInChI=1S/C13H18N6.C6H10FN.2C2H6/c1-3-4-12-7-19(17-11(2)14)10-16-13(12)8-18-6-5-15-9-18;1-2-3-5-8-6-4-7;2*1-2/h3-6,9-10H,7-8H2,1-2H3,(H2,14,17);3,5-6H,2,4H2,1H3;2*1-2H3/b4-3+;5-3-,8-6+;;
InChIKeyLYULYOVYZBRXRZ-UXOARXMMSA-N
XLogP5.35
TPSA84.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide?
The IUPAC name of N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide (CID 142996601) is N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide.
What is the SMILES notation for N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide?
The canonical SMILES for N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide is C/C=C/C1=C(Cn2ccnc2)N=CN(/N=C(/C)N)C1.CC.CC.CC/C=C\N=C\CF.
What is the InChIKey of N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide?
The InChIKey is LYULYOVYZBRXRZ-UXOARXMMSA-N. The full InChI is InChI=1S/C13H18N6.C6H10FN.2C2H6/c1-3-4-12-7-19(17-11(2)14)10-16-13(12)8-18-6-5-15-9-18;1-2-3-5-8-6-4-7;2*1-2/h3-6,9-10H,7-8H2,1-2H3,(H2,14,17);3,5-6H,2,4H2,1H3;2*1-2H3/b4-3+;5-3-,8-6+;;.
What are the key properties of N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide?
N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide has a molecular weight of 433.62 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide is sourced from PubChem (CID 142996601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).