4-(C-ethenyl-N-prop-1-en-2-ylcarbonimidoyl)-1-[4-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one

C26H29F3N4O — CID 143551019

IUPAC4-(C-ethenyl-N-prop-1-en-2-ylcarbonimidoyl)-1-[4-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
SMILESC=C/C(=N\C(=C)C)c1ccn(CCCCN2CC3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n1
InChIInChI=1S/C26H29F3N4O/c1-4-22(30-18(2)3)23-11-14-33(24(34)31-23)13-6-5-12-32-16-21-15-25(21,17-32)19-7-9-20(10-8-19)26(27,28)29/h4,7-11,14,21H,1-2,5-6,12-13,15-17H2,3H3/b30-22+/t21?,25-/m1/s1
InChIKeyFBKDLSFVQAZLHA-ABECMHQHSA-N
MW470.54 g/mol
LogP4.82
Rot. Bonds9

About 4-(C-ethenyl-N-prop-1-en-2-ylcarbonimidoyl)-1-[4-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one

4-(C-ethenyl-N-prop-1-en-2-ylcarbonimidoyl)-1-[4-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one (PubChem CID 143551019) has the molecular formula C26H29F3N4O and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-(C-ethenyl-N-prop-1-en-2-ylcarbonimidoyl)-1-[4-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-(C-ethenyl-N-prop-1-en-2-ylcarbonimidoyl)-1-[4-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
PubChem CID143551019
Molecular FormulaC26H29F3N4O
Molecular Weight470.54 g/mol
Exact Mass470.23
IUPAC Name4-(C-ethenyl-N-prop-1-en-2-ylcarbonimidoyl)-1-[4-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
SMILESC=C/C(=N\C(=C)C)c1ccn(CCCCN2CC3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n1
InChIInChI=1S/C26H29F3N4O/c1-4-22(30-18(2)3)23-11-14-33(24(34)31-23)13-6-5-12-32-16-21-15-25(21,17-32)19-7-9-20(10-8-19)26(27,28)29/h4,7-11,14,21H,1-2,5-6,12-13,15-17H2,3H3/b30-22+/t21?,25-/m1/s1
InChIKeyFBKDLSFVQAZLHA-ABECMHQHSA-N
XLogP4.82
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(C-ethenyl-N-prop-1-en-2-ylcarbonimidoyl)-1-[4-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
The IUPAC name of 4-(C-ethenyl-N-prop-1-en-2-ylcarbonimidoyl)-1-[4-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one (CID 143551019) is 4-(C-ethenyl-N-prop-1-en-2-ylcarbonimidoyl)-1-[4-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one.
What is the SMILES notation for 4-(C-ethenyl-N-prop-1-en-2-ylcarbonimidoyl)-1-[4-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
The canonical SMILES for 4-(C-ethenyl-N-prop-1-en-2-ylcarbonimidoyl)-1-[4-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one is C=C/C(=N\C(=C)C)c1ccn(CCCCN2CC3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n1.
What is the InChIKey of 4-(C-ethenyl-N-prop-1-en-2-ylcarbonimidoyl)-1-[4-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
The InChIKey is FBKDLSFVQAZLHA-ABECMHQHSA-N. The full InChI is InChI=1S/C26H29F3N4O/c1-4-22(30-18(2)3)23-11-14-33(24(34)31-23)13-6-5-12-32-16-21-15-25(21,17-32)19-7-9-20(10-8-19)26(27,28)29/h4,7-11,14,21H,1-2,5-6,12-13,15-17H2,3H3/b30-22+/t21?,25-/m1/s1.
What are the key properties of 4-(C-ethenyl-N-prop-1-en-2-ylcarbonimidoyl)-1-[4-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
4-(C-ethenyl-N-prop-1-en-2-ylcarbonimidoyl)-1-[4-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one has a molecular weight of 470.54 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(C-ethenyl-N-prop-1-en-2-ylcarbonimidoyl)-1-[4-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one is sourced from PubChem (CID 143551019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).