(2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C18H23N9O — CID 72925714

IUPAC(2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC(c3nnc(Cn4cncn4)n3C)CC2)nc(C)n1
InChIInChI=1S/C18H23N9O/c1-12-8-15(22-13(2)21-12)18(28)26-6-4-14(5-7-26)17-24-23-16(25(17)3)9-27-11-19-10-20-27/h8,10-11,14H,4-7,9H2,1-3H3
InChIKeyKHCILIPKQNRKQT-UHFFFAOYSA-N
MW381.44 g/mol
LogP0.88
Rot. Bonds4

About (2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

(2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 72925714) has the molecular formula C18H23N9O and a molecular weight of 381.44 g/mol. Its IUPAC name is (2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID72925714
Molecular FormulaC18H23N9O
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC Name(2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC(c3nnc(Cn4cncn4)n3C)CC2)nc(C)n1
InChIInChI=1S/C18H23N9O/c1-12-8-15(22-13(2)21-12)18(28)26-6-4-14(5-7-26)17-24-23-16(25(17)3)9-27-11-19-10-20-27/h8,10-11,14H,4-7,9H2,1-3H3
InChIKeyKHCILIPKQNRKQT-UHFFFAOYSA-N
XLogP0.88
TPSA107.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-hydroxyphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72922259
2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72872754
1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70715435
1-(2,2-dimethylpropyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72912481
[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 72915871
ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72889436
[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 72913104
[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 72938936
1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 72845474
2-amino-1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 72862911
1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
CID 171153286
5-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyrazin-2-one
CID 72904793

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 72925714) is (2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCC(c3nnc(Cn4cncn4)n3C)CC2)nc(C)n1.
What is the InChIKey of (2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is KHCILIPKQNRKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9O/c1-12-8-15(22-13(2)21-12)18(28)26-6-4-14(5-7-26)17-24-23-16(25(17)3)9-27-11-19-10-20-27/h8,10-11,14H,4-7,9H2,1-3H3.
What are the key properties of (2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
(2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 381.44 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 72925714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).