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

C22H21N5O2S — CID 145045126

IUPACN-[4-[[3-(1-benzofuran-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(-c3ccc4occc4c3)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C22H21N5O2S/c1-13-11-19(14(2)10-17(13)25-21-23-7-3-8-24-21)29-22-26-20(27-30-22)16-4-5-18-15(12-16)6-9-28-18/h4-6,9-12H,3,7-8H2,1-2H3,(H2,23,24,25)
InChIKeyANHICUOQWTVIKC-UHFFFAOYSA-N
MW419.51 g/mol
LogP5.12
Rot. Bonds4

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

N-[4-[[3-(1-benzofuran-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 145045126) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[4-[[3-(1-benzofuran-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(1-benzofuran-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID145045126
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-[4-[[3-(1-benzofuran-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(-c3ccc4occc4c3)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C22H21N5O2S/c1-13-11-19(14(2)10-17(13)25-21-23-7-3-8-24-21)29-22-26-20(27-30-22)16-4-5-18-15(12-16)6-9-28-18/h4-6,9-12H,3,7-8H2,1-2H3,(H2,23,24,25)
InChIKeyANHICUOQWTVIKC-UHFFFAOYSA-N
XLogP5.12
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[[3-(1-benzofuran-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine with MolForge

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Related Compounds

N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145045262
N-[4-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145045197
4-methyl-6-[(3-phenyl-1,2,4-thiadiazol-5-yl)oxy]-3-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diamine
CID 145045190
N-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145045106
N-[4-[1-[3,4-bis(ethenyl)phenyl]ethoxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145045032
N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-3-methyl-N-methylidenebenzenecarboximidamide
CID 145045171
N-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145045163
N'-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenoxy]methylsulfanyl]-5-(1-methylcyclopropyl)-N-methylidenepyrazine-2-carboximidamide
CID 145045176
N-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine
CID 71290651
[2-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]methyl]-1,3-thiazol-4-yl]methyl acetate
CID 145045093
N-[5-(difluoromethyl)-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145045138
N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 14063729

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(1-benzofuran-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[4-[[3-(1-benzofuran-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 145045126) is N-[4-[[3-(1-benzofuran-5-yl)-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-(1-benzofuran-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[4-[[3-(1-benzofuran-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Cc1cc(Oc2nc(-c3ccc4occc4c3)ns2)c(C)cc1NC1=NCCCN1.
What is the InChIKey of N-[4-[[3-(1-benzofuran-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is ANHICUOQWTVIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13-11-19(14(2)10-17(13)25-21-23-7-3-8-24-21)29-22-26-20(27-30-22)16-4-5-18-15(12-16)6-9-28-18/h4-6,9-12H,3,7-8H2,1-2H3,(H2,23,24,25).
What are the key properties of N-[4-[[3-(1-benzofuran-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[4-[[3-(1-benzofuran-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 419.51 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(1-benzofuran-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 145045126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).