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;dihydrochloride

C26H31Cl2F3N4O — CID 143551018

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;dihydrochloride
SMILESC=C/C(=N\C(=C)C)c1ccn(CCCCN2CC3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n1.Cl.Cl
InChIInChI=1S/C26H29F3N4O.2ClH/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;2*1H/b30-22+;;/t21?,25-;;/m1../s1
InChIKeyBJLPNCNIOVJNBH-RMHNZEKDSA-N
MW543.46 g/mol
LogP5.67
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;dihydrochloride

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;dihydrochloride (PubChem CID 143551018) has the molecular formula C26H31Cl2F3N4O and a molecular weight of 543.46 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;dihydrochloride.

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;dihydrochloride
PubChem CID143551018
Molecular FormulaC26H31Cl2F3N4O
Molecular Weight543.46 g/mol
Exact Mass542.18
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;dihydrochloride
SMILESC=C/C(=N\C(=C)C)c1ccn(CCCCN2CC3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n1.Cl.Cl
InChIInChI=1S/C26H29F3N4O.2ClH/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;2*1H/b30-22+;;/t21?,25-;;/m1../s1
InChIKeyBJLPNCNIOVJNBH-RMHNZEKDSA-N
XLogP5.67
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.46
LogP ≤ 55.67
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'}

Analyze 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;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;dihydrochloride?
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;dihydrochloride (CID 143551018) 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;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is C=C/C(=N\C(=C)C)c1ccn(CCCCN2CC3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n1.Cl.Cl.
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;dihydrochloride?
The InChIKey is BJLPNCNIOVJNBH-RMHNZEKDSA-N. The full InChI is InChI=1S/C26H29F3N4O.2ClH/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;2*1H/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;dihydrochloride?
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;dihydrochloride has a molecular weight of 543.46 g/mol, XLogP of 5.67, 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;dihydrochloride is sourced from PubChem (CID 143551018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).