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

C30H35N5OS — CID 145045140

IUPACN-[4-[[3-[4-(2-adamantyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(-c3ccc(C4C5CC6CC(C5)CC4C6)cc3)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C30H35N5OS/c1-17-11-26(18(2)10-25(17)33-29-31-8-3-9-32-29)36-30-34-28(35-37-30)22-6-4-21(5-7-22)27-23-13-19-12-20(15-23)16-24(27)14-19/h4-7,10-11,19-20,23-24,27H,3,8-9,12-16H2,1-2H3,(H2,31,32,33)
InChIKeyYKGSLTQALBUABI-UHFFFAOYSA-N
MW513.71 g/mol
LogP6.92
Rot. Bonds5

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

N-[4-[[3-[4-(2-adamantyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 145045140) has the molecular formula C30H35N5OS and a molecular weight of 513.71 g/mol. Its IUPAC name is N-[4-[[3-[4-(2-adamantyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[[3-[4-(2-adamantyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID145045140
Molecular FormulaC30H35N5OS
Molecular Weight513.71 g/mol
Exact Mass513.26
IUPAC NameN-[4-[[3-[4-(2-adamantyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(-c3ccc(C4C5CC6CC(C5)CC4C6)cc3)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C30H35N5OS/c1-17-11-26(18(2)10-25(17)33-29-31-8-3-9-32-29)36-30-34-28(35-37-30)22-6-4-21(5-7-22)27-23-13-19-12-20(15-23)16-24(27)14-19/h4-7,10-11,19-20,23-24,27H,3,8-9,12-16H2,1-2H3,(H2,31,32,33)
InChIKeyYKGSLTQALBUABI-UHFFFAOYSA-N
XLogP6.92
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 56.92
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-(2-adamantyl)phenyl]-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-(2-adamantyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 145045140) is N-[4-[[3-[4-(2-adamantyl)phenyl]-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-(2-adamantyl)phenyl]-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-(2-adamantyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Cc1cc(Oc2nc(-c3ccc(C4C5CC6CC(C5)CC4C6)cc3)ns2)c(C)cc1NC1=NCCCN1.
What is the InChIKey of N-[4-[[3-[4-(2-adamantyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is YKGSLTQALBUABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5OS/c1-17-11-26(18(2)10-25(17)33-29-31-8-3-9-32-29)36-30-34-28(35-37-30)22-6-4-21(5-7-22)27-23-13-19-12-20(15-23)16-24(27)14-19/h4-7,10-11,19-20,23-24,27H,3,8-9,12-16H2,1-2H3,(H2,31,32,33).
What are the key properties of N-[4-[[3-[4-(2-adamantyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[4-[[3-[4-(2-adamantyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 513.71 g/mol, XLogP of 6.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[4-(2-adamantyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 145045140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).