(5-chloro-2-methylpyrimidin-4-yl)-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C19H26ClN7O — CID 72920520

IUPAC(5-chloro-2-methylpyrimidin-4-yl)-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCc1ncc(Cl)c(C(=O)N2CCC(c3nnc(CN4CCCC4)n3C)CC2)n1
InChIInChI=1S/C19H26ClN7O/c1-13-21-11-15(20)17(22-13)19(28)27-9-5-14(6-10-27)18-24-23-16(25(18)2)12-26-7-3-4-8-26/h11,14H,3-10,12H2,1-2H3
InChIKeyMBOYTDKNNFQAEA-UHFFFAOYSA-N
MW403.92 g/mol
LogP2.18
Rot. Bonds4

About (5-chloro-2-methylpyrimidin-4-yl)-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

(5-chloro-2-methylpyrimidin-4-yl)-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 72920520) has the molecular formula C19H26ClN7O and a molecular weight of 403.92 g/mol. Its IUPAC name is (5-chloro-2-methylpyrimidin-4-yl)-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methylpyrimidin-4-yl)-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID72920520
Molecular FormulaC19H26ClN7O
Molecular Weight403.92 g/mol
Exact Mass403.19
IUPAC Name(5-chloro-2-methylpyrimidin-4-yl)-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCc1ncc(Cl)c(C(=O)N2CCC(c3nnc(CN4CCCC4)n3C)CC2)n1
InChIInChI=1S/C19H26ClN7O/c1-13-21-11-15(20)17(22-13)19(28)27-9-5-14(6-10-27)18-24-23-16(25(18)2)12-26-7-3-4-8-26/h11,14H,3-10,12H2,1-2H3
InChIKeyMBOYTDKNNFQAEA-UHFFFAOYSA-N
XLogP2.18
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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(4-chloro-1-ethylpyrazol-3-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
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(4-chloro-1-ethyl-1H-pyrazol-3-yl)[2-(4-methyl-4H-1,2,4-triazol-3-yl)piperidino]methanone
CID 87052100
2-[(3-Chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-8-methyl-2,8-diazaspiro[4.5]decane
CID 50985566
[2-[butyl(methyl)amino]-5-chloropyrimidin-4-yl]-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)methanone
CID 56821146
1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
CID 70766242
(5-Chloro-2-methylpyrimidin-4-yl)-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone
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(5-chloro-2-methylpyrimidin-4-yl)-[(3S)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95777217
(4-chloro-1-ethylpyrazol-3-yl)-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 97943985
(5-chloro-2-methylpyrimidin-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 171675284
1-[(4-chloro-1-ethyl-1H-pyrazol-3-yl)carbonyl]-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine
CID 50965310

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylpyrimidin-4-yl)-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methylpyrimidin-4-yl)-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 72920520) is (5-chloro-2-methylpyrimidin-4-yl)-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methylpyrimidin-4-yl)-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methylpyrimidin-4-yl)-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is Cc1ncc(Cl)c(C(=O)N2CCC(c3nnc(CN4CCCC4)n3C)CC2)n1.
What is the InChIKey of (5-chloro-2-methylpyrimidin-4-yl)-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is MBOYTDKNNFQAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN7O/c1-13-21-11-15(20)17(22-13)19(28)27-9-5-14(6-10-27)18-24-23-16(25(18)2)12-26-7-3-4-8-26/h11,14H,3-10,12H2,1-2H3.
What are the key properties of (5-chloro-2-methylpyrimidin-4-yl)-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
(5-chloro-2-methylpyrimidin-4-yl)-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 403.92 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylpyrimidin-4-yl)-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 72920520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).