2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide

C14H11Cl2F3N4O2 — CID 137046793

IUPAC2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide
SMILESN/C(Cc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1)=N\O
InChIInChI=1S/C14H11Cl2F3N4O2/c15-8-2-1-6(4-9(8)16)3-7-12(14(17,18)19)21-11(22-13(7)24)5-10(20)23-25/h1-2,4,25H,3,5H2,(H2,20,23)(H,21,22,24)
InChIKeyATIPHVITBQNUKH-UHFFFAOYSA-N
MW395.17 g/mol
LogP2.98
Rot. Bonds4

About 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide

2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide (PubChem CID 137046793) has the molecular formula C14H11Cl2F3N4O2 and a molecular weight of 395.17 g/mol. Its IUPAC name is 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide
PubChem CID137046793
Molecular FormulaC14H11Cl2F3N4O2
Molecular Weight395.17 g/mol
Exact Mass394.02
IUPAC Name2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide
SMILESN/C(Cc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1)=N\O
InChIInChI=1S/C14H11Cl2F3N4O2/c15-8-2-1-6(4-9(8)16)3-7-12(14(17,18)19)21-11(22-13(7)24)5-10(20)23-25/h1-2,4,25H,3,5H2,(H2,20,23)(H,21,22,24)
InChIKeyATIPHVITBQNUKH-UHFFFAOYSA-N
XLogP2.98
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.17
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide (CID 137046793) is 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide is N/C(Cc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1)=N\O.
What is the InChIKey of 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide?
The InChIKey is ATIPHVITBQNUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3N4O2/c15-8-2-1-6(4-9(8)16)3-7-12(14(17,18)19)21-11(22-13(7)24)5-10(20)23-25/h1-2,4,25H,3,5H2,(H2,20,23)(H,21,22,24).
What are the key properties of 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide?
2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide has a molecular weight of 395.17 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dichlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 137046793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).