2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide

C16H13ClF3N5O2 — CID 129033045

IUPAC2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
SMILESO=C(NNC(=O)C(F)(F)F)c1cnc(NC2(c3cccc(Cl)c3)CC2)nc1
InChIInChI=1S/C16H13ClF3N5O2/c17-11-3-1-2-10(6-11)15(4-5-15)23-14-21-7-9(8-22-14)12(26)24-25-13(27)16(18,19)20/h1-3,6-8H,4-5H2,(H,24,26)(H,25,27)(H,21,22,23)
InChIKeyMUBYGVKPMLXRMO-UHFFFAOYSA-N
MW399.76 g/mol
LogP2.55
Rot. Bonds4

About 2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide

2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide (PubChem CID 129033045) has the molecular formula C16H13ClF3N5O2 and a molecular weight of 399.76 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
PubChem CID129033045
Molecular FormulaC16H13ClF3N5O2
Molecular Weight399.76 g/mol
Exact Mass399.07
IUPAC Name2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
SMILESO=C(NNC(=O)C(F)(F)F)c1cnc(NC2(c3cccc(Cl)c3)CC2)nc1
InChIInChI=1S/C16H13ClF3N5O2/c17-11-3-1-2-10(6-11)15(4-5-15)23-14-21-7-9(8-22-14)12(26)24-25-13(27)16(18,19)20/h1-3,6-8H,4-5H2,(H,24,26)(H,25,27)(H,21,22,23)
InChIKeyMUBYGVKPMLXRMO-UHFFFAOYSA-N
XLogP2.55
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 52.55
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

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
2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
CID 129033067
2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane
CID 145295624
ethane;2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carbohydrazide
CID 145295682
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-[1-(3-chlorophenyl)cyclohexyl]pyrimidin-2-amine
CID 66882983
2-[[1-(3-methoxyphenyl)cyclopropyl]amino]pyrimidine-5-carbohydrazide
CID 129032992
2-[[1-(3,4-difluorophenyl)cyclopropyl]amino]pyrimidine-5-carbohydrazide;ethane
CID 145295643
N-[1-(3-chlorophenyl)cyclopropyl]pyridine-2-carboxamide
CID 110444338
2-[[1-(2,4-dichlorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide
CID 129032983

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide?
The IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide (CID 129033045) is 2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide?
The canonical SMILES for 2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide is O=C(NNC(=O)C(F)(F)F)c1cnc(NC2(c3cccc(Cl)c3)CC2)nc1.
What is the InChIKey of 2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide?
The InChIKey is MUBYGVKPMLXRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5O2/c17-11-3-1-2-10(6-11)15(4-5-15)23-14-21-7-9(8-22-14)12(26)24-25-13(27)16(18,19)20/h1-3,6-8H,4-5H2,(H,24,26)(H,25,27)(H,21,22,23).
What are the key properties of 2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide?
2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide has a molecular weight of 399.76 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide is sourced from PubChem (CID 129033045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).