N-[1-(4-cyano-2-methanimidoylanilino)propan-2-yl]-2,2,2-trifluoroacetamide;2-cyclopropylpyrimidine

C20H21F3N6O — CID 178045722

IUPACN-[1-(4-cyano-2-methanimidoylanilino)propan-2-yl]-2,2,2-trifluoroacetamide;2-cyclopropylpyrimidine
SMILES[H]/N=C/c1cc(C#N)ccc1NCC(C)NC(=O)C(F)(F)F.c1cnc(C2CC2)nc1
InChIInChI=1S/C13H13F3N4O.C7H8N2/c1-8(20-12(21)13(14,15)16)7-19-11-3-2-9(5-17)4-10(11)6-18;1-4-8-7(9-5-1)6-2-3-6/h2-4,6,8,18-19H,7H2,1H3,(H,20,21);1,4-6H,2-3H2/b18-6+;
InChIKeyHVHAQIFMGZFAQM-TWFGXWKLSA-N
MW418.42 g/mol
LogP3.39
Rot. Bonds6

About N-[1-(4-cyano-2-methanimidoylanilino)propan-2-yl]-2,2,2-trifluoroacetamide;2-cyclopropylpyrimidine

N-[1-(4-cyano-2-methanimidoylanilino)propan-2-yl]-2,2,2-trifluoroacetamide;2-cyclopropylpyrimidine (PubChem CID 178045722) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[1-(4-cyano-2-methanimidoylanilino)propan-2-yl]-2,2,2-trifluoroacetamide;2-cyclopropylpyrimidine.

Molecular Properties

Compound NameN-[1-(4-cyano-2-methanimidoylanilino)propan-2-yl]-2,2,2-trifluoroacetamide;2-cyclopropylpyrimidine
PubChem CID178045722
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC NameN-[1-(4-cyano-2-methanimidoylanilino)propan-2-yl]-2,2,2-trifluoroacetamide;2-cyclopropylpyrimidine
SMILES[H]/N=C/c1cc(C#N)ccc1NCC(C)NC(=O)C(F)(F)F.c1cnc(C2CC2)nc1
InChIInChI=1S/C13H13F3N4O.C7H8N2/c1-8(20-12(21)13(14,15)16)7-19-11-3-2-9(5-17)4-10(11)6-18;1-4-8-7(9-5-1)6-2-3-6/h2-4,6,8,18-19H,7H2,1H3,(H,20,21);1,4-6H,2-3H2/b18-6+;
InChIKeyHVHAQIFMGZFAQM-TWFGXWKLSA-N
XLogP3.39
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[1-(4-cyano-2-methanimidoylanilino)propan-2-yl]-2,2,2-trifluoroacetamide;2-cyclopropylpyrimidine?
The IUPAC name of N-[1-(4-cyano-2-methanimidoylanilino)propan-2-yl]-2,2,2-trifluoroacetamide;2-cyclopropylpyrimidine (CID 178045722) is N-[1-(4-cyano-2-methanimidoylanilino)propan-2-yl]-2,2,2-trifluoroacetamide;2-cyclopropylpyrimidine.
What is the SMILES notation for N-[1-(4-cyano-2-methanimidoylanilino)propan-2-yl]-2,2,2-trifluoroacetamide;2-cyclopropylpyrimidine?
The canonical SMILES for N-[1-(4-cyano-2-methanimidoylanilino)propan-2-yl]-2,2,2-trifluoroacetamide;2-cyclopropylpyrimidine is [H]/N=C/c1cc(C#N)ccc1NCC(C)NC(=O)C(F)(F)F.c1cnc(C2CC2)nc1.
What is the InChIKey of N-[1-(4-cyano-2-methanimidoylanilino)propan-2-yl]-2,2,2-trifluoroacetamide;2-cyclopropylpyrimidine?
The InChIKey is HVHAQIFMGZFAQM-TWFGXWKLSA-N. The full InChI is InChI=1S/C13H13F3N4O.C7H8N2/c1-8(20-12(21)13(14,15)16)7-19-11-3-2-9(5-17)4-10(11)6-18;1-4-8-7(9-5-1)6-2-3-6/h2-4,6,8,18-19H,7H2,1H3,(H,20,21);1,4-6H,2-3H2/b18-6+;.
What are the key properties of N-[1-(4-cyano-2-methanimidoylanilino)propan-2-yl]-2,2,2-trifluoroacetamide;2-cyclopropylpyrimidine?
N-[1-(4-cyano-2-methanimidoylanilino)propan-2-yl]-2,2,2-trifluoroacetamide;2-cyclopropylpyrimidine has a molecular weight of 418.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyano-2-methanimidoylanilino)propan-2-yl]-2,2,2-trifluoroacetamide;2-cyclopropylpyrimidine is sourced from PubChem (CID 178045722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).