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

C20H27N5OS — CID 145045129

IUPACN-[4-[[3-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(/C=C/C(C)(C)C)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C20H27N5OS/c1-13-12-16(14(2)11-15(13)23-18-21-9-6-10-22-18)26-19-24-17(25-27-19)7-8-20(3,4)5/h7-8,11-12H,6,9-10H2,1-5H3,(H2,21,22,23)/b8-7+
InChIKeyKDOJLAFMOJNSSC-BQYQJAHWSA-N
MW385.54 g/mol
LogP4.77
Rot. Bonds4

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

N-[4-[[3-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 145045129) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is N-[4-[[3-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[[3-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID145045129
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC NameN-[4-[[3-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(/C=C/C(C)(C)C)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C20H27N5OS/c1-13-12-16(14(2)11-15(13)23-18-21-9-6-10-22-18)26-19-24-17(25-27-19)7-8-20(3,4)5/h7-8,11-12H,6,9-10H2,1-5H3,(H2,21,22,23)/b8-7+
InChIKeyKDOJLAFMOJNSSC-BQYQJAHWSA-N
XLogP4.77
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[4-[[3-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 145045129) is N-[4-[[3-[(E)-3,3-dimethylbut-1-enyl]-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-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[4-[[3-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Cc1cc(Oc2nc(/C=C/C(C)(C)C)ns2)c(C)cc1NC1=NCCCN1.
What is the InChIKey of N-[4-[[3-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is KDOJLAFMOJNSSC-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-13-12-16(14(2)11-15(13)23-18-21-9-6-10-22-18)26-19-24-17(25-27-19)7-8-20(3,4)5/h7-8,11-12H,6,9-10H2,1-5H3,(H2,21,22,23)/b8-7+.
What are the key properties of N-[4-[[3-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[4-[[3-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 385.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[(E)-3,3-dimethylbut-1-enyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 145045129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).