N-[4-[[3-(2-tert-butylpyrimidin-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C22H27N7O2S — CID 145045058

IUPACN-[4-[[3-(2-tert-butylpyrimidin-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCOc1cc(NC2=NCCCN2)c(C)cc1Oc1nc(-c2cnc(C(C)(C)C)nc2)ns1
InChIInChI=1S/C22H27N7O2S/c1-13-9-17(16(30-5)10-15(13)27-20-23-7-6-8-24-20)31-21-28-18(29-32-21)14-11-25-19(26-12-14)22(2,3)4/h9-12H,6-8H2,1-5H3,(H2,23,24,27)
InChIKeyUXHCFNDXGPQSBY-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.16
Rot. Bonds5

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

N-[4-[[3-(2-tert-butylpyrimidin-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 145045058) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[4-[[3-(2-tert-butylpyrimidin-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(2-tert-butylpyrimidin-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID145045058
Molecular FormulaC22H27N7O2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC NameN-[4-[[3-(2-tert-butylpyrimidin-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCOc1cc(NC2=NCCCN2)c(C)cc1Oc1nc(-c2cnc(C(C)(C)C)nc2)ns1
InChIInChI=1S/C22H27N7O2S/c1-13-9-17(16(30-5)10-15(13)27-20-23-7-6-8-24-20)31-21-28-18(29-32-21)14-11-25-19(26-12-14)22(2,3)4/h9-12H,6-8H2,1-5H3,(H2,23,24,27)
InChIKeyUXHCFNDXGPQSBY-UHFFFAOYSA-N
XLogP4.16
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[[3-(2-tert-butylpyrimidin-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-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-(2-tert-butylpyrimidin-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[4-[[3-(2-tert-butylpyrimidin-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 145045058) is N-[4-[[3-(2-tert-butylpyrimidin-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[4-[[3-(2-tert-butylpyrimidin-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[4-[[3-(2-tert-butylpyrimidin-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is COc1cc(NC2=NCCCN2)c(C)cc1Oc1nc(-c2cnc(C(C)(C)C)nc2)ns1.
What is the InChIKey of N-[4-[[3-(2-tert-butylpyrimidin-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is UXHCFNDXGPQSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S/c1-13-9-17(16(30-5)10-15(13)27-20-23-7-6-8-24-20)31-21-28-18(29-32-21)14-11-25-19(26-12-14)22(2,3)4/h9-12H,6-8H2,1-5H3,(H2,23,24,27).
What are the key properties of N-[4-[[3-(2-tert-butylpyrimidin-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[4-[[3-(2-tert-butylpyrimidin-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 453.57 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-tert-butylpyrimidin-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 145045058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).