4-(imidazol-1-ylmethyl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-4-ol

C17H25N5OS — CID 46983814

IUPAC4-(imidazol-1-ylmethyl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-4-ol
SMILESCCCSc1ncc(CN2CCC(O)(Cn3ccnc3)CC2)cn1
InChIInChI=1S/C17H25N5OS/c1-2-9-24-16-19-10-15(11-20-16)12-21-6-3-17(23,4-7-21)13-22-8-5-18-14-22/h5,8,10-11,14,23H,2-4,6-7,9,12-13H2,1H3
InChIKeyGEVPRMBOHZQIMF-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.20
Rot. Bonds7

About 4-(imidazol-1-ylmethyl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-4-ol

4-(imidazol-1-ylmethyl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-4-ol (PubChem CID 46983814) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-4-ol
PubChem CID46983814
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name4-(imidazol-1-ylmethyl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-4-ol
SMILESCCCSc1ncc(CN2CCC(O)(Cn3ccnc3)CC2)cn1
InChIInChI=1S/C17H25N5OS/c1-2-9-24-16-19-10-15(11-20-16)12-21-6-3-17(23,4-7-21)13-22-8-5-18-14-22/h5,8,10-11,14,23H,2-4,6-7,9,12-13H2,1H3
InChIKeyGEVPRMBOHZQIMF-UHFFFAOYSA-N
XLogP2.20
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-4-ol?
The IUPAC name of 4-(imidazol-1-ylmethyl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-4-ol (CID 46983814) is 4-(imidazol-1-ylmethyl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-4-ol.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-4-ol?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-4-ol is CCCSc1ncc(CN2CCC(O)(Cn3ccnc3)CC2)cn1.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-4-ol?
The InChIKey is GEVPRMBOHZQIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-2-9-24-16-19-10-15(11-20-16)12-21-6-3-17(23,4-7-21)13-22-8-5-18-14-22/h5,8,10-11,14,23H,2-4,6-7,9,12-13H2,1H3.
What are the key properties of 4-(imidazol-1-ylmethyl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-4-ol?
4-(imidazol-1-ylmethyl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-4-ol has a molecular weight of 347.49 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 46983814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).