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

C21H23N5OS — CID 145045015

IUPACN-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1ccc(-c2nsc(Oc3cc(C)c(NC4=NCCCN4)cc3C)n2)cc1
InChIInChI=1S/C21H23N5OS/c1-13-5-7-16(8-6-13)19-25-21(28-26-19)27-18-12-14(2)17(11-15(18)3)24-20-22-9-4-10-23-20/h5-8,11-12H,4,9-10H2,1-3H3,(H2,22,23,24)
InChIKeyUCYYLWIBCNUOTF-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.68
Rot. Bonds4

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

N-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 145045015) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N-[2,5-dimethyl-4-[[3-(4-methylphenyl)-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-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID145045015
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC NameN-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1ccc(-c2nsc(Oc3cc(C)c(NC4=NCCCN4)cc3C)n2)cc1
InChIInChI=1S/C21H23N5OS/c1-13-5-7-16(8-6-13)19-25-21(28-26-19)27-18-12-14(2)17(11-15(18)3)24-20-22-9-4-10-23-20/h5-8,11-12H,4,9-10H2,1-3H3,(H2,22,23,24)
InChIKeyUCYYLWIBCNUOTF-UHFFFAOYSA-N
XLogP4.68
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.68
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-methylphenyl)-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-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 145045015) is N-[2,5-dimethyl-4-[[3-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Cc1ccc(-c2nsc(Oc3cc(C)c(NC4=NCCCN4)cc3C)n2)cc1.
What is the InChIKey of N-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is UCYYLWIBCNUOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-13-5-7-16(8-6-13)19-25-21(28-26-19)27-18-12-14(2)17(11-15(18)3)24-20-22-9-4-10-23-20/h5-8,11-12H,4,9-10H2,1-3H3,(H2,22,23,24).
What are the key properties of N-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 393.52 g/mol, XLogP of 4.68, 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-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 145045015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).