[4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone

C22H23ClF3N5O — CID 134293994

IUPAC[4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILES[H]/N=C/C=C(\N)C1=NC(C2CC2)=NC2CN(C(=O)c3cccc(C(F)(F)F)c3Cl)CCC12C
InChIInChI=1S/C22H23ClF3N5O/c1-21-8-10-31(20(32)13-3-2-4-14(17(13)23)22(24,25)26)11-16(21)29-19(12-5-6-12)30-18(21)15(28)7-9-27/h2-4,7,9,12,16,27H,5-6,8,10-11,28H2,1H3/b15-7-,27-9+
InChIKeyUJWABEDQSWBLEO-WDOLLZBTSA-N
MW465.91 g/mol
LogP4.33
Rot. Bonds4

About [4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone

[4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 134293994) has the molecular formula C22H23ClF3N5O and a molecular weight of 465.91 g/mol. Its IUPAC name is [4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
PubChem CID134293994
Molecular FormulaC22H23ClF3N5O
Molecular Weight465.91 g/mol
Exact Mass465.15
IUPAC Name[4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILES[H]/N=C/C=C(\N)C1=NC(C2CC2)=NC2CN(C(=O)c3cccc(C(F)(F)F)c3Cl)CCC12C
InChIInChI=1S/C22H23ClF3N5O/c1-21-8-10-31(20(32)13-3-2-4-14(17(13)23)22(24,25)26)11-16(21)29-19(12-5-6-12)30-18(21)15(28)7-9-27/h2-4,7,9,12,16,27H,5-6,8,10-11,28H2,1H3/b15-7-,27-9+
InChIKeyUJWABEDQSWBLEO-WDOLLZBTSA-N
XLogP4.33
TPSA94.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (CID 134293994) is [4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is [H]/N=C/C=C(\N)C1=NC(C2CC2)=NC2CN(C(=O)c3cccc(C(F)(F)F)c3Cl)CCC12C.
What is the InChIKey of [4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is UJWABEDQSWBLEO-WDOLLZBTSA-N. The full InChI is InChI=1S/C22H23ClF3N5O/c1-21-8-10-31(20(32)13-3-2-4-14(17(13)23)22(24,25)26)11-16(21)29-19(12-5-6-12)30-18(21)15(28)7-9-27/h2-4,7,9,12,16,27H,5-6,8,10-11,28H2,1H3/b15-7-,27-9+.
What are the key properties of [4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
[4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 465.91 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134293994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).