6-chloro-5-[2-[4-(difluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-amine

C12H7ClF2N4 — CID 90232966

IUPAC6-chloro-5-[2-[4-(difluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-amine
SMILESNc1ncnc(Cl)c1C#Cc1cc(C(F)F)ccn1
InChIInChI=1S/C12H7ClF2N4/c13-10-9(12(16)19-6-18-10)2-1-8-5-7(11(14)15)3-4-17-8/h3-6,11H,(H2,16,18,19)
InChIKeyAWZUDGDXCLIDDK-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.44
Rot. Bonds1

About 6-chloro-5-[2-[4-(difluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-amine

6-chloro-5-[2-[4-(difluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-amine (PubChem CID 90232966) has the molecular formula C12H7ClF2N4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 6-chloro-5-[2-[4-(difluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-[2-[4-(difluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-amine
PubChem CID90232966
Molecular FormulaC12H7ClF2N4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name6-chloro-5-[2-[4-(difluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-amine
SMILESNc1ncnc(Cl)c1C#Cc1cc(C(F)F)ccn1
InChIInChI=1S/C12H7ClF2N4/c13-10-9(12(16)19-6-18-10)2-1-8-5-7(11(14)15)3-4-17-8/h3-6,11H,(H2,16,18,19)
InChIKeyAWZUDGDXCLIDDK-UHFFFAOYSA-N
XLogP2.44
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-5-(2-phosphanylethynyl)pyrimidin-4-amine;ethane
CID 144961142
methyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate
CID 86723626
6-propan-2-yl-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-amine
CID 118582235
6-chloro-5-propan-2-ylpyrimidin-4-amine
CID 63728275
1-(2-chloro-4-pyridinyl)-2-methylpropan-1-amine
CID 55294166
1-[2-(difluoromethyl)-4-pyridinyl]ethanamine
CID 84654362
2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine
CID 166028695
2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one
CID 90232998
4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[1-[2-(3,5-difluorophenyl)-1,5-naphthyridin-3-yl]ethylamino]pyrimidine-5-carbonitrile;1-[2-(3,5-difluorophenyl)-1,5-naphthyridin-3-yl]ethanamine
CID 162189577
(1S,2S)-2-amino-1-(2-chloro-4-pyridinyl)-3-methylbutan-1-ol
CID 130970930
2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-chlorophenyl)quinazolin-4-one
CID 90232572
2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one
CID 90253812

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[2-[4-(difluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-[2-[4-(difluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-amine (CID 90232966) is 6-chloro-5-[2-[4-(difluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-[2-[4-(difluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-[2-[4-(difluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-amine is Nc1ncnc(Cl)c1C#Cc1cc(C(F)F)ccn1.
What is the InChIKey of 6-chloro-5-[2-[4-(difluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-amine?
The InChIKey is AWZUDGDXCLIDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2N4/c13-10-9(12(16)19-6-18-10)2-1-8-5-7(11(14)15)3-4-17-8/h3-6,11H,(H2,16,18,19).
What are the key properties of 6-chloro-5-[2-[4-(difluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-amine?
6-chloro-5-[2-[4-(difluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-amine has a molecular weight of 280.67 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[2-[4-(difluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-amine is sourced from PubChem (CID 90232966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).