N-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C20H20FN5OS — CID 145045256

IUPACN-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(-c3ccc(F)cc3)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C20H20FN5OS/c1-12-11-17(13(2)10-16(12)24-19-22-8-3-9-23-19)27-20-25-18(26-28-20)14-4-6-15(21)7-5-14/h4-7,10-11H,3,8-9H2,1-2H3,(H2,22,23,24)
InChIKeyIQBQKCQUGIMPSG-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.51
Rot. Bonds4

About N-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 145045256) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID145045256
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC NameN-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(-c3ccc(F)cc3)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C20H20FN5OS/c1-12-11-17(13(2)10-16(12)24-19-22-8-3-9-23-19)27-20-25-18(26-28-20)14-4-6-15(21)7-5-14/h4-7,10-11H,3,8-9H2,1-2H3,(H2,22,23,24)
InChIKeyIQBQKCQUGIMPSG-UHFFFAOYSA-N
XLogP4.51
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 145045256) is N-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Cc1cc(Oc2nc(-c3ccc(F)cc3)ns2)c(C)cc1NC1=NCCCN1.
What is the InChIKey of N-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is IQBQKCQUGIMPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5OS/c1-12-11-17(13(2)10-16(12)24-19-22-8-3-9-23-19)27-20-25-18(26-28-20)14-4-6-15(21)7-5-14/h4-7,10-11H,3,8-9H2,1-2H3,(H2,22,23,24).
What are the key properties of N-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 397.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 145045256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).