2-chloropyrimidine-5-carbonitrile;N'-hydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carboximidamide;5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine;2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carbonitrile

C45H28ClF9N16O4 — CID 172964860

IUPAC2-chloropyrimidine-5-carbonitrile;N'-hydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carboximidamide;5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine;2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Cl)nc1.N#Cc1cnc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)o2)nc1.N/C(=N/O)c1cnc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)o2)nc1.Nc1ncc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C15H11F3N6O2.C15H8F3N5O.C10H7F3N2O.C5H2ClN3/c16-15(17,18)10-3-1-8(2-4-10)11-7-22-14(26-11)23-13-20-5-9(6-21-13)12(19)24-25;16-15(17,18)11-3-1-10(2-4-11)12-8-22-14(24-12)23-13-20-6-9(5-19)7-21-13;11-10(12,13)7-3-1-6(2-4-7)8-5-15-9(14)16-8;6-5-8-2-4(1-7)3-9-5/h1-7,25H,(H2,19,24)(H,20,21,22,23);1-4,6-8H,(H,20,21,22,23);1-5H,(H2,14,15);2-3H
InChIKeyIWSJVIMPWOSLFT-UHFFFAOYSA-N
MW1063.26 g/mol
LogP10.70
Rot. Bonds8

About 2-chloropyrimidine-5-carbonitrile;N'-hydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carboximidamide;5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine;2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carbonitrile

2-chloropyrimidine-5-carbonitrile;N'-hydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carboximidamide;5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine;2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 172964860) has the molecular formula C45H28ClF9N16O4 and a molecular weight of 1063.26 g/mol. Its IUPAC name is 2-chloropyrimidine-5-carbonitrile;N'-hydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carboximidamide;5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine;2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-chloropyrimidine-5-carbonitrile;N'-hydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carboximidamide;5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine;2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carbonitrile
PubChem CID172964860
Molecular FormulaC45H28ClF9N16O4
Molecular Weight1063.26 g/mol
Exact Mass1062.20
IUPAC Name2-chloropyrimidine-5-carbonitrile;N'-hydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carboximidamide;5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine;2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Cl)nc1.N#Cc1cnc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)o2)nc1.N/C(=N/O)c1cnc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)o2)nc1.Nc1ncc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C15H11F3N6O2.C15H8F3N5O.C10H7F3N2O.C5H2ClN3/c16-15(17,18)10-3-1-8(2-4-10)11-7-22-14(26-11)23-13-20-5-9(6-21-13)12(19)24-25;16-15(17,18)11-3-1-10(2-4-11)12-8-22-14(24-12)23-13-20-6-9(5-19)7-21-13;11-10(12,13)7-3-1-6(2-4-7)8-5-15-9(14)16-8;6-5-8-2-4(1-7)3-9-5/h1-7,25H,(H2,19,24)(H,20,21,22,23);1-4,6-8H,(H,20,21,22,23);1-5H,(H2,14,15);2-3H
InChIKeyIWSJVIMPWOSLFT-UHFFFAOYSA-N
XLogP10.70
TPSA311.70 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.26
LogP ≤ 510.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloropyrimidine-5-carbonitrile;N'-hydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carboximidamide;5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine;2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-chloropyrimidine-5-carbonitrile;N'-hydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carboximidamide;5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine;2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carbonitrile (CID 172964860) is 2-chloropyrimidine-5-carbonitrile;N'-hydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carboximidamide;5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine;2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-chloropyrimidine-5-carbonitrile;N'-hydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carboximidamide;5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine;2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-chloropyrimidine-5-carbonitrile;N'-hydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carboximidamide;5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine;2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carbonitrile is N#Cc1cnc(Cl)nc1.N#Cc1cnc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)o2)nc1.N/C(=N/O)c1cnc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)o2)nc1.Nc1ncc(-c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 2-chloropyrimidine-5-carbonitrile;N'-hydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carboximidamide;5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine;2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is IWSJVIMPWOSLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N6O2.C15H8F3N5O.C10H7F3N2O.C5H2ClN3/c16-15(17,18)10-3-1-8(2-4-10)11-7-22-14(26-11)23-13-20-5-9(6-21-13)12(19)24-25;16-15(17,18)11-3-1-10(2-4-11)12-8-22-14(24-12)23-13-20-6-9(5-19)7-21-13;11-10(12,13)7-3-1-6(2-4-7)8-5-15-9(14)16-8;6-5-8-2-4(1-7)3-9-5/h1-7,25H,(H2,19,24)(H,20,21,22,23);1-4,6-8H,(H,20,21,22,23);1-5H,(H2,14,15);2-3H.
What are the key properties of 2-chloropyrimidine-5-carbonitrile;N'-hydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carboximidamide;5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine;2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carbonitrile?
2-chloropyrimidine-5-carbonitrile;N'-hydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carboximidamide;5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine;2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 1063.26 g/mol, XLogP of 10.70, 8 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyrimidine-5-carbonitrile;N'-hydroxy-2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carboximidamide;5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine;2-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 172964860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).