[4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol

C18H29N7O — CID 50953438

IUPAC[4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol
SMILESCCCNc1ncc(CN2CCC(Cc3nnc(CO)n3C)CC2)cn1
InChIInChI=1S/C18H29N7O/c1-3-6-19-18-20-10-15(11-21-18)12-25-7-4-14(5-8-25)9-16-22-23-17(13-26)24(16)2/h10-11,14,26H,3-9,12-13H2,1-2H3,(H,19,20,21)
InChIKeyBFPDADCMWMGQHD-UHFFFAOYSA-N
MW359.48 g/mol
LogP1.37
Rot. Bonds8

About [4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol

[4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 50953438) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is [4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol
PubChem CID50953438
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name[4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol
SMILESCCCNc1ncc(CN2CCC(Cc3nnc(CO)n3C)CC2)cn1
InChIInChI=1S/C18H29N7O/c1-3-6-19-18-20-10-15(11-21-18)12-25-7-4-14(5-8-25)9-16-22-23-17(13-26)24(16)2/h10-11,14,26H,3-9,12-13H2,1-2H3,(H,19,20,21)
InChIKeyBFPDADCMWMGQHD-UHFFFAOYSA-N
XLogP1.37
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[[2-(propylamino)pyrimidin-5-yl]methyl]azepan-2-yl]methanol
CID 77098097
[4-methyl-5-[[1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol
CID 50966597
(3S,4S)-4-methyl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3,4-diol
CID 72866844
5-[[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]methyl]-N-propylpyrimidin-2-amine
CID 56870741
N-propyl-5-[[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methyl]pyrimidin-2-amine
CID 95873122
5-[[(3R)-4-methyl-3-phenylpiperazin-1-yl]methyl]-N-propylpyrimidin-2-amine
CID 99926346
1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
CID 50954014
5-[[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-N-propylpyrimidin-2-amine
CID 70765593
4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid
CID 97187836
cyclobutyl-[(5S)-9-[[2-(propylamino)pyrimidin-5-yl]methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 95199024
[1-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]piperidin-4-yl]methanol
CID 110932857
N-propyl-5-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethyl)pyrimidin-2-amine
CID 135115146

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol (CID 50953438) is [4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol is CCCNc1ncc(CN2CCC(Cc3nnc(CO)n3C)CC2)cn1.
What is the InChIKey of [4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is BFPDADCMWMGQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-3-6-19-18-20-10-15(11-21-18)12-25-7-4-14(5-8-25)9-16-22-23-17(13-26)24(16)2/h10-11,14,26H,3-9,12-13H2,1-2H3,(H,19,20,21).
What are the key properties of [4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol?
[4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 359.48 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 50953438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).