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

C20H22N6OS — CID 145045209

IUPACN-[4-[[3-(4-aminophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(-c3ccc(N)cc3)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C20H22N6OS/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,3,8-9,21H2,1-2H3,(H2,22,23,24)
InChIKeyAPIAJFHONVLPLZ-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.96
Rot. Bonds4

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

N-[4-[[3-(4-aminophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 145045209) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[4-[[3-(4-aminophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(4-aminophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID145045209
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC NameN-[4-[[3-(4-aminophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(-c3ccc(N)cc3)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C20H22N6OS/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,3,8-9,21H2,1-2H3,(H2,22,23,24)
InChIKeyAPIAJFHONVLPLZ-UHFFFAOYSA-N
XLogP3.96
TPSA97.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4-aminophenyl)-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-aminophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 145045209) is N-[4-[[3-(4-aminophenyl)-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-aminophenyl)-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-aminophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Cc1cc(Oc2nc(-c3ccc(N)cc3)ns2)c(C)cc1NC1=NCCCN1.
What is the InChIKey of N-[4-[[3-(4-aminophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is APIAJFHONVLPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/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,3,8-9,21H2,1-2H3,(H2,22,23,24).
What are the key properties of N-[4-[[3-(4-aminophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[4-[[3-(4-aminophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 394.50 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-aminophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 145045209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).