N-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C21H20F3N5OS — CID 162575264

IUPACN-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(-c3ccc(C(F)(F)F)cc3)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C21H20F3N5OS/c1-12-11-17(13(2)10-16(12)27-19-25-8-3-9-26-19)30-20-28-18(29-31-20)14-4-6-15(7-5-14)21(22,23)24/h4-7,10-11H,3,8-9H2,1-2H3,(H2,25,26,27)
InChIKeyDNUKDQLQGLEERC-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.39
Rot. Bonds4

About N-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 162575264) has the molecular formula C21H20F3N5OS and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID162575264
Molecular FormulaC21H20F3N5OS
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC NameN-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(-c3ccc(C(F)(F)F)cc3)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C21H20F3N5OS/c1-12-11-17(13(2)10-16(12)27-19-25-8-3-9-26-19)30-20-28-18(29-31-20)14-4-6-15(7-5-14)21(22,23)24/h4-7,10-11H,3,8-9H2,1-2H3,(H2,25,26,27)
InChIKeyDNUKDQLQGLEERC-UHFFFAOYSA-N
XLogP5.39
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 162575264) is N-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Cc1cc(Oc2nc(-c3ccc(C(F)(F)F)cc3)ns2)c(C)cc1NC1=NCCCN1.
What is the InChIKey of N-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is DNUKDQLQGLEERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5OS/c1-12-11-17(13(2)10-16(12)27-19-25-8-3-9-26-19)30-20-28-18(29-31-20)14-4-6-15(7-5-14)21(22,23)24/h4-7,10-11H,3,8-9H2,1-2H3,(H2,25,26,27).
What are the key properties of N-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 447.49 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 162575264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).