2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol

C14H21N7OS — CID 122559559

IUPAC2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol
SMILESCn1c(Sc2cc(NCCO)ncn2)nnc1C1CCNCC1
InChIInChI=1S/C14H21N7OS/c1-21-13(10-2-4-15-5-3-10)19-20-14(21)23-12-8-11(16-6-7-22)17-9-18-12/h8-10,15,22H,2-7H2,1H3,(H,16,17,18)
InChIKeyOYSLADSQBFAEKU-UHFFFAOYSA-N
MW335.44 g/mol
LogP0.63
Rot. Bonds6

About 2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol

2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol (PubChem CID 122559559) has the molecular formula C14H21N7OS and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol
PubChem CID122559559
Molecular FormulaC14H21N7OS
Molecular Weight335.44 g/mol
Exact Mass335.15
IUPAC Name2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol
SMILESCn1c(Sc2cc(NCCO)ncn2)nnc1C1CCNCC1
InChIInChI=1S/C14H21N7OS/c1-21-13(10-2-4-15-5-3-10)19-20-14(21)23-12-8-11(16-6-7-22)17-9-18-12/h8-10,15,22H,2-7H2,1H3,(H,16,17,18)
InChIKeyOYSLADSQBFAEKU-UHFFFAOYSA-N
XLogP0.63
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol (CID 122559559) is 2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol is Cn1c(Sc2cc(NCCO)ncn2)nnc1C1CCNCC1.
What is the InChIKey of 2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol?
The InChIKey is OYSLADSQBFAEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7OS/c1-21-13(10-2-4-15-5-3-10)19-20-14(21)23-12-8-11(16-6-7-22)17-9-18-12/h8-10,15,22H,2-7H2,1H3,(H,16,17,18).
What are the key properties of 2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol?
2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol has a molecular weight of 335.44 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 122559559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).