2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile

C15H12F2N4O — CID 135321208

IUPAC2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile
SMILESC=COCC(Nc1ncc(C#N)cn1)c1ccc(F)cc1F
InChIInChI=1S/C15H12F2N4O/c1-2-22-9-14(12-4-3-11(16)5-13(12)17)21-15-19-7-10(6-18)8-20-15/h2-5,7-8,14H,1,9H2,(H,19,20,21)
InChIKeyMFWJYWRTSCNZKD-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.94
Rot. Bonds6

About 2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile

2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 135321208) has the molecular formula C15H12F2N4O and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile
PubChem CID135321208
Molecular FormulaC15H12F2N4O
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile
SMILESC=COCC(Nc1ncc(C#N)cn1)c1ccc(F)cc1F
InChIInChI=1S/C15H12F2N4O/c1-2-22-9-14(12-4-3-11(16)5-13(12)17)21-15-19-7-10(6-18)8-20-15/h2-5,7-8,14H,1,9H2,(H,19,20,21)
InChIKeyMFWJYWRTSCNZKD-UHFFFAOYSA-N
XLogP2.94
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(2,4-difluorophenyl)ethyl]methanesulfonamide
CID 135321179
2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 135321035
2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile
CID 135321199
N-[3-[(5-cyanopyrimidin-2-yl)amino]-3-(4-fluorophenyl)propyl]methanesulfonamide
CID 135321281
N-(5-cyano-2-pyridinyl)-3-(2,4-difluorophenyl)butanamide
CID 122159677
1-(2,4-difluorophenyl)-N-ethyl-2-methoxyethanamine
CID 62801049
N-[1-(2,4-difluorophenyl)-2-phenoxyethyl]propan-1-amine
CID 62800553
2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-N-methylethanamine
CID 105143748
4-[1-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonitrile
CID 91320280
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine
CID 95009988
1-(2,4-difluorophenyl)-4-methoxy-3-methyl-N-propylbutan-1-amine
CID 105143692
6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 60561259

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile (CID 135321208) is 2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile is C=COCC(Nc1ncc(C#N)cn1)c1ccc(F)cc1F.
What is the InChIKey of 2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is MFWJYWRTSCNZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O/c1-2-22-9-14(12-4-3-11(16)5-13(12)17)21-15-19-7-10(6-18)8-20-15/h2-5,7-8,14H,1,9H2,(H,19,20,21).
What are the key properties of 2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile?
2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 302.28 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-difluorophenyl)-2-ethenoxyethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 135321208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).