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

C14H11ClF3N5O2 — CID 5093809

IUPAC1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCn1c(=O)c(C#N)cn(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C14H11ClF3N5O2/c1-22-12(24)8(5-19)7-23(13(22)25)3-2-20-11-10(15)4-9(6-21-11)14(16,17)18/h4,6-7H,2-3H2,1H3,(H,20,21)
InChIKeyABPPDADGZJPTTR-UHFFFAOYSA-N
MW373.72 g/mol
LogP1.60
Rot. Bonds4

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

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 5093809) has the molecular formula C14H11ClF3N5O2 and a molecular weight of 373.72 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID5093809
Molecular FormulaC14H11ClF3N5O2
Molecular Weight373.72 g/mol
Exact Mass373.06
IUPAC Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCn1c(=O)c(C#N)cn(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C14H11ClF3N5O2/c1-22-12(24)8(5-19)7-23(13(22)25)3-2-20-11-10(15)4-9(6-21-11)14(16,17)18/h4,6-7H,2-3H2,1H3,(H,20,21)
InChIKeyABPPDADGZJPTTR-UHFFFAOYSA-N
XLogP1.60
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.72
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methyl-2,4-dioxopyrimidine-5-carbonitrile (CID 5093809) is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methyl-2,4-dioxopyrimidine-5-carbonitrile is Cn1c(=O)c(C#N)cn(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O.
What is the InChIKey of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is ABPPDADGZJPTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N5O2/c1-22-12(24)8(5-19)7-23(13(22)25)3-2-20-11-10(15)4-9(6-21-11)14(16,17)18/h4,6-7H,2-3H2,1H3,(H,20,21).
What are the key properties of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methyl-2,4-dioxopyrimidine-5-carbonitrile?
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 373.72 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 5093809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).