2-[5-[[[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-5-methylpyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol

C19H23FN6OS — CID 167978951

IUPAC2-[5-[[[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-5-methylpyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol
SMILESCc1ccc(CN(C)c2ncnc(NCc3nnc(CCO)s3)c2C)cc1F
InChIInChI=1S/C19H23FN6OS/c1-12-4-5-14(8-15(12)20)10-26(3)19-13(2)18(22-11-23-19)21-9-17-25-24-16(28-17)6-7-27/h4-5,8,11,27H,6-7,9-10H2,1-3H3,(H,21,22,23)
InChIKeyFIYAIWFIFKXVGW-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.87
Rot. Bonds8

About 2-[5-[[[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-5-methylpyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol

2-[5-[[[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-5-methylpyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol (PubChem CID 167978951) has the molecular formula C19H23FN6OS and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[5-[[[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-5-methylpyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-[[[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-5-methylpyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol
PubChem CID167978951
Molecular FormulaC19H23FN6OS
Molecular Weight402.50 g/mol
Exact Mass402.16
IUPAC Name2-[5-[[[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-5-methylpyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol
SMILESCc1ccc(CN(C)c2ncnc(NCc3nnc(CCO)s3)c2C)cc1F
InChIInChI=1S/C19H23FN6OS/c1-12-4-5-14(8-15(12)20)10-26(3)19-13(2)18(22-11-23-19)21-9-17-25-24-16(28-17)6-7-27/h4-5,8,11,27H,6-7,9-10H2,1-3H3,(H,21,22,23)
InChIKeyFIYAIWFIFKXVGW-UHFFFAOYSA-N
XLogP2.87
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-5-methylpyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol?
The IUPAC name of 2-[5-[[[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-5-methylpyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol (CID 167978951) is 2-[5-[[[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-5-methylpyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol.
What is the SMILES notation for 2-[5-[[[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-5-methylpyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol?
The canonical SMILES for 2-[5-[[[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-5-methylpyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol is Cc1ccc(CN(C)c2ncnc(NCc3nnc(CCO)s3)c2C)cc1F.
What is the InChIKey of 2-[5-[[[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-5-methylpyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol?
The InChIKey is FIYAIWFIFKXVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6OS/c1-12-4-5-14(8-15(12)20)10-26(3)19-13(2)18(22-11-23-19)21-9-17-25-24-16(28-17)6-7-27/h4-5,8,11,27H,6-7,9-10H2,1-3H3,(H,21,22,23).
What are the key properties of 2-[5-[[[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-5-methylpyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol?
2-[5-[[[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-5-methylpyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol has a molecular weight of 402.50 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-5-methylpyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol is sourced from PubChem (CID 167978951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).