1,1,1-trifluoro-4-imino-4-[2-[3-(1-methyl-3-pyridinyl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]butan-2-ol

C23H19F3N6OS — CID 163646811

IUPAC1,1,1-trifluoro-4-imino-4-[2-[3-(1-methyl-3-pyridinyl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]butan-2-ol
SMILES[H]/N=C(\CC(O)C(F)(F)F)c1nc(-c2cccc(C3=CN(C)C=C=C3)c2)ncc1-c1nnc(C)s1
InChIInChI=1S/C23H19F3N6OS/c1-13-30-31-22(34-13)17-11-28-21(29-20(17)18(27)10-19(33)23(24,25)26)15-6-3-5-14(9-15)16-7-4-8-32(2)12-16/h3,5-9,11-12,19,27,33H,10H2,1-2H3/b27-18+
InChIKeyIIXQSVMJHZECMX-OVVQPSECSA-N
MW484.51 g/mol
LogP4.61
Rot. Bonds6

About 1,1,1-trifluoro-4-imino-4-[2-[3-(1-methyl-3-pyridinyl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]butan-2-ol

1,1,1-trifluoro-4-imino-4-[2-[3-(1-methyl-3-pyridinyl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]butan-2-ol (PubChem CID 163646811) has the molecular formula C23H19F3N6OS and a molecular weight of 484.51 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-imino-4-[2-[3-(1-methyl-3-pyridinyl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-imino-4-[2-[3-(1-methyl-3-pyridinyl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]butan-2-ol
PubChem CID163646811
Molecular FormulaC23H19F3N6OS
Molecular Weight484.51 g/mol
Exact Mass484.13
IUPAC Name1,1,1-trifluoro-4-imino-4-[2-[3-(1-methyl-3-pyridinyl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]butan-2-ol
SMILES[H]/N=C(\CC(O)C(F)(F)F)c1nc(-c2cccc(C3=CN(C)C=C=C3)c2)ncc1-c1nnc(C)s1
InChIInChI=1S/C23H19F3N6OS/c1-13-30-31-22(34-13)17-11-28-21(29-20(17)18(27)10-19(33)23(24,25)26)15-6-3-5-14(9-15)16-7-4-8-32(2)12-16/h3,5-9,11-12,19,27,33H,10H2,1-2H3/b27-18+
InChIKeyIIXQSVMJHZECMX-OVVQPSECSA-N
XLogP4.61
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-imino-4-[2-[3-(1-methyl-3-pyridinyl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-imino-4-[2-[3-(1-methyl-3-pyridinyl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]butan-2-ol (CID 163646811) is 1,1,1-trifluoro-4-imino-4-[2-[3-(1-methyl-3-pyridinyl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-imino-4-[2-[3-(1-methyl-3-pyridinyl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-imino-4-[2-[3-(1-methyl-3-pyridinyl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]butan-2-ol is [H]/N=C(\CC(O)C(F)(F)F)c1nc(-c2cccc(C3=CN(C)C=C=C3)c2)ncc1-c1nnc(C)s1.
What is the InChIKey of 1,1,1-trifluoro-4-imino-4-[2-[3-(1-methyl-3-pyridinyl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]butan-2-ol?
The InChIKey is IIXQSVMJHZECMX-OVVQPSECSA-N. The full InChI is InChI=1S/C23H19F3N6OS/c1-13-30-31-22(34-13)17-11-28-21(29-20(17)18(27)10-19(33)23(24,25)26)15-6-3-5-14(9-15)16-7-4-8-32(2)12-16/h3,5-9,11-12,19,27,33H,10H2,1-2H3/b27-18+.
What are the key properties of 1,1,1-trifluoro-4-imino-4-[2-[3-(1-methyl-3-pyridinyl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]butan-2-ol?
1,1,1-trifluoro-4-imino-4-[2-[3-(1-methyl-3-pyridinyl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]butan-2-ol has a molecular weight of 484.51 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-imino-4-[2-[3-(1-methyl-3-pyridinyl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]butan-2-ol is sourced from PubChem (CID 163646811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).