1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone

C19H23F2N7O — CID 139359844

IUPAC1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESC=N/C(=C\n1c(-c2nccc(N3CCN(C(C)=O)CC3)n2)cnc1C)C(C)(F)F
InChIInChI=1S/C19H23F2N7O/c1-13-24-11-15(28(13)12-16(22-4)19(3,20)21)18-23-6-5-17(25-18)27-9-7-26(8-10-27)14(2)29/h5-6,11-12H,4,7-10H2,1-3H3/b16-12-
InChIKeyNLCPEVQHZZEVFA-VBKFSLOCSA-N
MW403.44 g/mol
LogP2.47
Rot. Bonds5

About 1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 139359844) has the molecular formula C19H23F2N7O and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID139359844
Molecular FormulaC19H23F2N7O
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Name1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESC=N/C(=C\n1c(-c2nccc(N3CCN(C(C)=O)CC3)n2)cnc1C)C(C)(F)F
InChIInChI=1S/C19H23F2N7O/c1-13-24-11-15(28(13)12-16(22-4)19(3,20)21)18-23-6-5-17(25-18)27-9-7-26(8-10-27)14(2)29/h5-6,11-12H,4,7-10H2,1-3H3/b16-12-
InChIKeyNLCPEVQHZZEVFA-VBKFSLOCSA-N
XLogP2.47
TPSA79.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 139359844) is 1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone is C=N/C(=C\n1c(-c2nccc(N3CCN(C(C)=O)CC3)n2)cnc1C)C(C)(F)F.
What is the InChIKey of 1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is NLCPEVQHZZEVFA-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H23F2N7O/c1-13-24-11-15(28(13)12-16(22-4)19(3,20)21)18-23-6-5-17(25-18)27-9-7-26(8-10-27)14(2)29/h5-6,11-12H,4,7-10H2,1-3H3/b16-12-.
What are the key properties of 1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 403.44 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 139359844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).