1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-4-oxopyrimidine-5-carbonitrile

C14H11ClF3N5O — CID 2767243

IUPAC1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-4-oxopyrimidine-5-carbonitrile
SMILESCc1c(C#N)c(=O)ncn1CCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H11ClF3N5O/c1-8-10(5-19)13(24)22-7-23(8)3-2-20-12-11(15)4-9(6-21-12)14(16,17)18/h4,6-7H,2-3H2,1H3,(H,20,21)
InChIKeyWFSGVICMJWQDDG-UHFFFAOYSA-N
MW357.72 g/mol
LogP2.60
Rot. Bonds4

About 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-4-oxopyrimidine-5-carbonitrile

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-4-oxopyrimidine-5-carbonitrile (PubChem CID 2767243) has the molecular formula C14H11ClF3N5O and a molecular weight of 357.72 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-4-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-4-oxopyrimidine-5-carbonitrile
PubChem CID2767243
Molecular FormulaC14H11ClF3N5O
Molecular Weight357.72 g/mol
Exact Mass357.06
IUPAC Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-4-oxopyrimidine-5-carbonitrile
SMILESCc1c(C#N)c(=O)ncn1CCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H11ClF3N5O/c1-8-10(5-19)13(24)22-7-23(8)3-2-20-12-11(15)4-9(6-21-12)14(16,17)18/h4,6-7H,2-3H2,1H3,(H,20,21)
InChIKeyWFSGVICMJWQDDG-UHFFFAOYSA-N
XLogP2.60
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 34006271
3-chloro-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 28522071
3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 82872733
3-chloro-5-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 78989659
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione
CID 2767258
(3aS,4R,7R,7aS)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 124785053
(3aR,4S,7R,7aR)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 6558282
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]methanesulfonamide
CID 3847361
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 32642852
6-chloro-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4-dione
CID 78292335
N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine
CID 158421332
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]formamide
CID 145422813

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-4-oxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-4-oxopyrimidine-5-carbonitrile (CID 2767243) is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-4-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-4-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-4-oxopyrimidine-5-carbonitrile is Cc1c(C#N)c(=O)ncn1CCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-4-oxopyrimidine-5-carbonitrile?
The InChIKey is WFSGVICMJWQDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N5O/c1-8-10(5-19)13(24)22-7-23(8)3-2-20-12-11(15)4-9(6-21-12)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]-6-methyl-4-oxopyrimidine-5-carbonitrile?
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-4-oxopyrimidine-5-carbonitrile has a molecular weight of 357.72 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 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]-6-methyl-4-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 2767243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).