1-[5-[[[2-methyl-6-[2-[2-(5-methyl-2-pyridinyl)cyclopropyl]ethenoxy]pyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol

C21H24N6O2S — CID 123253814

IUPAC1-[5-[[[2-methyl-6-[2-[2-(5-methyl-2-pyridinyl)cyclopropyl]ethenoxy]pyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol
SMILESCc1ccc(C2CC2C=COc2cc(NCc3nnc(C(C)O)s3)nc(C)n2)nc1
InChIInChI=1S/C21H24N6O2S/c1-12-4-5-17(22-10-12)16-8-15(16)6-7-29-19-9-18(24-14(3)25-19)23-11-20-26-27-21(30-20)13(2)28/h4-7,9-10,13,15-16,28H,8,11H2,1-3H3,(H,23,24,25)
InChIKeyBWBNSVNOPPVVKL-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.70
Rot. Bonds8

About 1-[5-[[[2-methyl-6-[2-[2-(5-methyl-2-pyridinyl)cyclopropyl]ethenoxy]pyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol

1-[5-[[[2-methyl-6-[2-[2-(5-methyl-2-pyridinyl)cyclopropyl]ethenoxy]pyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol (PubChem CID 123253814) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-[5-[[[2-methyl-6-[2-[2-(5-methyl-2-pyridinyl)cyclopropyl]ethenoxy]pyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[[[2-methyl-6-[2-[2-(5-methyl-2-pyridinyl)cyclopropyl]ethenoxy]pyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol
PubChem CID123253814
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name1-[5-[[[2-methyl-6-[2-[2-(5-methyl-2-pyridinyl)cyclopropyl]ethenoxy]pyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol
SMILESCc1ccc(C2CC2C=COc2cc(NCc3nnc(C(C)O)s3)nc(C)n2)nc1
InChIInChI=1S/C21H24N6O2S/c1-12-4-5-17(22-10-12)16-8-15(16)6-7-29-19-9-18(24-14(3)25-19)23-11-20-26-27-21(30-20)13(2)28/h4-7,9-10,13,15-16,28H,8,11H2,1-3H3,(H,23,24,25)
InChIKeyBWBNSVNOPPVVKL-UHFFFAOYSA-N
XLogP3.70
TPSA105.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[2-methyl-6-[2-[2-(5-methyl-2-pyridinyl)cyclopropyl]ethenoxy]pyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol?
The IUPAC name of 1-[5-[[[2-methyl-6-[2-[2-(5-methyl-2-pyridinyl)cyclopropyl]ethenoxy]pyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol (CID 123253814) is 1-[5-[[[2-methyl-6-[2-[2-(5-methyl-2-pyridinyl)cyclopropyl]ethenoxy]pyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol.
What is the SMILES notation for 1-[5-[[[2-methyl-6-[2-[2-(5-methyl-2-pyridinyl)cyclopropyl]ethenoxy]pyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol?
The canonical SMILES for 1-[5-[[[2-methyl-6-[2-[2-(5-methyl-2-pyridinyl)cyclopropyl]ethenoxy]pyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol is Cc1ccc(C2CC2C=COc2cc(NCc3nnc(C(C)O)s3)nc(C)n2)nc1.
What is the InChIKey of 1-[5-[[[2-methyl-6-[2-[2-(5-methyl-2-pyridinyl)cyclopropyl]ethenoxy]pyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol?
The InChIKey is BWBNSVNOPPVVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-12-4-5-17(22-10-12)16-8-15(16)6-7-29-19-9-18(24-14(3)25-19)23-11-20-26-27-21(30-20)13(2)28/h4-7,9-10,13,15-16,28H,8,11H2,1-3H3,(H,23,24,25).
What are the key properties of 1-[5-[[[2-methyl-6-[2-[2-(5-methyl-2-pyridinyl)cyclopropyl]ethenoxy]pyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol?
1-[5-[[[2-methyl-6-[2-[2-(5-methyl-2-pyridinyl)cyclopropyl]ethenoxy]pyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol has a molecular weight of 424.53 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[[2-methyl-6-[2-[2-(5-methyl-2-pyridinyl)cyclopropyl]ethenoxy]pyrimidin-4-yl]amino]methyl]-1,3,4-thiadiazol-2-yl]ethanol is sourced from PubChem (CID 123253814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).