2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane

C19H21ClF3N5O2 — CID 145295624

IUPAC2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane
SMILESCC.O=C(NNC(=O)C(F)(F)F)c1cnc(NC2(c3ccccc3Cl)CCC2)nc1
InChIInChI=1S/C17H15ClF3N5O2.C2H6/c18-12-5-2-1-4-11(12)16(6-3-7-16)24-15-22-8-10(9-23-15)13(27)25-26-14(28)17(19,20)21;1-2/h1-2,4-5,8-9H,3,6-7H2,(H,25,27)(H,26,28)(H,22,23,24);1-2H3
InChIKeyUPJDVLVHEMXDJT-UHFFFAOYSA-N
MW443.86 g/mol
LogP3.97
Rot. Bonds4

About 2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane

2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane (PubChem CID 145295624) has the molecular formula C19H21ClF3N5O2 and a molecular weight of 443.86 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane
PubChem CID145295624
Molecular FormulaC19H21ClF3N5O2
Molecular Weight443.86 g/mol
Exact Mass443.13
IUPAC Name2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane
SMILESCC.O=C(NNC(=O)C(F)(F)F)c1cnc(NC2(c3ccccc3Cl)CCC2)nc1
InChIInChI=1S/C17H15ClF3N5O2.C2H6/c18-12-5-2-1-4-11(12)16(6-3-7-16)24-15-22-8-10(9-23-15)13(27)25-26-14(28)17(19,20)21;1-2/h1-2,4-5,8-9H,3,6-7H2,(H,25,27)(H,26,28)(H,22,23,24);1-2H3
InChIKeyUPJDVLVHEMXDJT-UHFFFAOYSA-N
XLogP3.97
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
CID 129033067
2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
CID 129033045
ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
CID 145295784
2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
CID 129032907
N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane
CID 145295819
2-[[1-(2,4-dichlorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide
CID 129032983
2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide
CID 129032833
2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide;ethane
CID 145295882
N'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide
CID 129056588
N-[1-(2-chlorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 129032716
ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 145295552
2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane
CID 145295547

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane?
The IUPAC name of 2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane (CID 145295624) is 2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane?
The canonical SMILES for 2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane is CC.O=C(NNC(=O)C(F)(F)F)c1cnc(NC2(c3ccccc3Cl)CCC2)nc1.
What is the InChIKey of 2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane?
The InChIKey is UPJDVLVHEMXDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O2.C2H6/c18-12-5-2-1-4-11(12)16(6-3-7-16)24-15-22-8-10(9-23-15)13(27)25-26-14(28)17(19,20)21;1-2/h1-2,4-5,8-9H,3,6-7H2,(H,25,27)(H,26,28)(H,22,23,24);1-2H3.
What are the key properties of 2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane?
2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane has a molecular weight of 443.86 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane is sourced from PubChem (CID 145295624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).