2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide

C16H12ClF4N5O2 — CID 129032907

IUPAC2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
SMILESO=C(NNC(=O)C(F)(F)F)c1cnc(NC2(c3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C16H12ClF4N5O2/c17-10-5-9(1-2-11(10)18)15(3-4-15)24-14-22-6-8(7-23-14)12(27)25-26-13(28)16(19,20)21/h1-2,5-7H,3-4H2,(H,25,27)(H,26,28)(H,22,23,24)
InChIKeyWQRZLSQQWVQLOF-UHFFFAOYSA-N
MW417.75 g/mol
LogP2.69
Rot. Bonds4

About 2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide

2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide (PubChem CID 129032907) has the molecular formula C16H12ClF4N5O2 and a molecular weight of 417.75 g/mol. Its IUPAC name is 2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide.

Molecular Properties

Compound Name2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
PubChem CID129032907
Molecular FormulaC16H12ClF4N5O2
Molecular Weight417.75 g/mol
Exact Mass417.06
IUPAC Name2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
SMILESO=C(NNC(=O)C(F)(F)F)c1cnc(NC2(c3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C16H12ClF4N5O2/c17-10-5-9(1-2-11(10)18)15(3-4-15)24-14-22-6-8(7-23-14)12(27)25-26-13(28)16(19,20)21/h1-2,5-7H,3-4H2,(H,25,27)(H,26,28)(H,22,23,24)
InChIKeyWQRZLSQQWVQLOF-UHFFFAOYSA-N
XLogP2.69
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.75
LogP ≤ 52.69
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-(2-chlorophenyl)cyclopropyl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 57382064
2-[[1-(2,6-difluorophenyl)cyclopropyl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 87719016
2-[(4-chlorophenyl)methylamino]-N'-propylpyrimidine-5-carbohydrazide
CID 168268923
2-[(2-chlorophenyl)methylamino]-N'-propylpyrimidine-5-carbohydrazide
CID 168274630
2-[(2,5-dichlorophenyl)methylamino]-N'-propylpyrimidine-5-carbohydrazide
CID 168277335
2-[2-(3-chlorophenyl)ethylamino]-N-hydroxypyrimidine-5-carboxamide
CID 57380973
2-[(3-chloro-4-fluorophenyl)methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 57381197
2-[[1-(4-fluorophenyl)cyclopropyl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 57381633
2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 57381853
2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 57382066
2-[[1-(2-fluorophenyl)cyclopropyl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 73775660
2-[2-(4-chloro-2-fluorophenyl)propan-2-ylamino]-N-hydroxypyrimidine-5-carboxamide
CID 74763648

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide?
The IUPAC name of 2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide (CID 129032907) is 2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide.
What is the SMILES notation for 2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide?
The canonical SMILES for 2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide is O=C(NNC(=O)C(F)(F)F)c1cnc(NC2(c3ccc(F)c(Cl)c3)CC2)nc1.
What is the InChIKey of 2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide?
The InChIKey is WQRZLSQQWVQLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4N5O2/c17-10-5-9(1-2-11(10)18)15(3-4-15)24-14-22-6-8(7-23-14)12(27)25-26-13(28)16(19,20)21/h1-2,5-7H,3-4H2,(H,25,27)(H,26,28)(H,22,23,24).
What are the key properties of 2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide?
2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide has a molecular weight of 417.75 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide is sourced from PubChem (CID 129032907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).