1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride

C14H16ClFN6O — CID 170782988

IUPAC1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride
SMILESCn1ncnc1-c1nc(N2CCC(C)(C(=O)Cl)CC2)ncc1F
InChIInChI=1S/C14H16ClFN6O/c1-14(12(15)23)3-5-22(6-4-14)13-17-7-9(16)10(20-13)11-18-8-19-21(11)2/h7-8H,3-6H2,1-2H3
InChIKeyITCKWCKZPSBUOB-UHFFFAOYSA-N
MW338.77 g/mol
LogP1.78
Rot. Bonds3

About 1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride

1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride (PubChem CID 170782988) has the molecular formula C14H16ClFN6O and a molecular weight of 338.77 g/mol. Its IUPAC name is 1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride.

Molecular Properties

Compound Name1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride
PubChem CID170782988
Molecular FormulaC14H16ClFN6O
Molecular Weight338.77 g/mol
Exact Mass338.11
IUPAC Name1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride
SMILESCn1ncnc1-c1nc(N2CCC(C)(C(=O)Cl)CC2)ncc1F
InChIInChI=1S/C14H16ClFN6O/c1-14(12(15)23)3-5-22(6-4-14)13-17-7-9(16)10(20-13)11-18-8-19-21(11)2/h7-8H,3-6H2,1-2H3
InChIKeyITCKWCKZPSBUOB-UHFFFAOYSA-N
XLogP1.78
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazin-1-yl]-[3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 168824020
N,N-dimethyl-1-[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]pyrrolidin-3-amine
CID 45229674
4-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidine
CID 166859439
CID 123869444
CID 123869444
4-methyl-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 63124110
2-chloro-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 70881117
3-[(3S)-2-[4-[4-(2-ethyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859408
(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride
CID 142475962
methyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate
CID 162376575
1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide
CID 170782992
[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 72862751
1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]piperidine-4-carboxamide
CID 170783051

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride?
The IUPAC name of 1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride (CID 170782988) is 1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride.
What is the SMILES notation for 1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride?
The canonical SMILES for 1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride is Cn1ncnc1-c1nc(N2CCC(C)(C(=O)Cl)CC2)ncc1F.
What is the InChIKey of 1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride?
The InChIKey is ITCKWCKZPSBUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN6O/c1-14(12(15)23)3-5-22(6-4-14)13-17-7-9(16)10(20-13)11-18-8-19-21(11)2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride?
1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride has a molecular weight of 338.77 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride is sourced from PubChem (CID 170782988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).