8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-(dimethylamino)-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C20H12BrF6I2N5O2 — CID 159466152

IUPAC8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-(dimethylamino)-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCN(C)c1ccn2c(=O)c(I)c(C(F)(F)F)nc2c1.O=c1c(I)c(C(F)(F)F)nc2cc(Br)ccn12
InChIInChI=1S/C11H9F3IN3O.C9H3BrF3IN2O/c1-17(2)6-3-4-18-7(5-6)16-9(11(12,13)14)8(15)10(18)19;10-4-1-2-16-5(3-4)15-7(9(11,12)13)6(14)8(16)17/h3-5H,1-2H3;1-3H
InChIKeyLVFBTXWCEZKDJT-UHFFFAOYSA-N
MW802.05 g/mol
LogP5.46
Rot. Bonds1

About 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-(dimethylamino)-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-(dimethylamino)-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 159466152) has the molecular formula C20H12BrF6I2N5O2 and a molecular weight of 802.05 g/mol. Its IUPAC name is 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-(dimethylamino)-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-(dimethylamino)-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID159466152
Molecular FormulaC20H12BrF6I2N5O2
Molecular Weight802.05 g/mol
Exact Mass800.82
IUPAC Name8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-(dimethylamino)-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCN(C)c1ccn2c(=O)c(I)c(C(F)(F)F)nc2c1.O=c1c(I)c(C(F)(F)F)nc2cc(Br)ccn12
InChIInChI=1S/C11H9F3IN3O.C9H3BrF3IN2O/c1-17(2)6-3-4-18-7(5-6)16-9(11(12,13)14)8(15)10(18)19;10-4-1-2-16-5(3-4)15-7(9(11,12)13)6(14)8(16)17/h3-5H,1-2H3;1-3H
InChIKeyLVFBTXWCEZKDJT-UHFFFAOYSA-N
XLogP5.46
TPSA71.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.05
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-(dimethylamino)-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-(dimethylamino)-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 159466152) is 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-(dimethylamino)-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-(dimethylamino)-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-(dimethylamino)-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is CN(C)c1ccn2c(=O)c(I)c(C(F)(F)F)nc2c1.O=c1c(I)c(C(F)(F)F)nc2cc(Br)ccn12.
What is the InChIKey of 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-(dimethylamino)-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is LVFBTXWCEZKDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3IN3O.C9H3BrF3IN2O/c1-17(2)6-3-4-18-7(5-6)16-9(11(12,13)14)8(15)10(18)19;10-4-1-2-16-5(3-4)15-7(9(11,12)13)6(14)8(16)17/h3-5H,1-2H3;1-3H.
What are the key properties of 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-(dimethylamino)-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-(dimethylamino)-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 802.05 g/mol, XLogP of 5.46, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-(dimethylamino)-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 159466152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).