1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile

C13H9ClF3N5O2 — CID 1473895

IUPAC1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C13H9ClF3N5O2/c14-9-3-8(13(15,16)17)5-20-10(9)19-1-2-22-6-7(4-18)11(23)21-12(22)24/h3,5-6H,1-2H2,(H,19,20)(H,21,23,24)
InChIKeyLDOOVXMCUJAASK-UHFFFAOYSA-N
MW359.70 g/mol
LogP1.59
Rot. Bonds4

About 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 1473895) has the molecular formula C13H9ClF3N5O2 and a molecular weight of 359.70 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID1473895
Molecular FormulaC13H9ClF3N5O2
Molecular Weight359.70 g/mol
Exact Mass359.04
IUPAC Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C13H9ClF3N5O2/c14-9-3-8(13(15,16)17)5-20-10(9)19-1-2-22-6-7(4-18)11(23)21-12(22)24/h3,5-6H,1-2H2,(H,19,20)(H,21,23,24)
InChIKeyLDOOVXMCUJAASK-UHFFFAOYSA-N
XLogP1.59
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-chloropyridin-2-yl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile
CID 3598826
5-acetyl-1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,4(1H,3H)-pyrimidinedione
CID 4309245
1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)piperazine
CID 667619
2-Chloro-1-(4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)ethan-1-one
CID 735808
2-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}-2-methylpropanamide
CID 1478431
1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-1H-pyrrole-2,5-dione
CID 1486292
1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-5-[(dimethylamino)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2767259
2-Chloro-N-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)acetamide
CID 2773479
N-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 2999184
5-acetyl-3-allyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2,4(1H,3H)-pyrimidinedione
CID 3716984
N-(2-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}ethyl)urea
CID 3822186
2-chloro-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]propanamide
CID 3871588

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 1473895) is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(CCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is LDOOVXMCUJAASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N5O2/c14-9-3-8(13(15,16)17)5-20-10(9)19-1-2-22-6-7(4-18)11(23)21-12(22)24/h3,5-6H,1-2H2,(H,19,20)(H,21,23,24).
What are the key properties of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 359.70 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 1473895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).