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

C24H29N5O2S — CID 145045080

IUPACN-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCOc1cc(NC2=NCCCN2)c(C)cc1Oc1nc(-c2ccc(C(C)(C)C)cc2)ns1
InChIInChI=1S/C24H29N5O2S/c1-15-13-20(19(30-5)14-18(15)27-22-25-11-6-12-26-22)31-23-28-21(29-32-23)16-7-9-17(10-8-16)24(2,3)4/h7-10,13-14H,6,11-12H2,1-5H3,(H2,25,26,27)
InChIKeyMOQLXVXGHCHQOF-UHFFFAOYSA-N
MW451.60 g/mol
LogP5.37
Rot. Bonds5

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

N-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 145045080) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is N-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID145045080
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC NameN-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCOc1cc(NC2=NCCCN2)c(C)cc1Oc1nc(-c2ccc(C(C)(C)C)cc2)ns1
InChIInChI=1S/C24H29N5O2S/c1-15-13-20(19(30-5)14-18(15)27-22-25-11-6-12-26-22)31-23-28-21(29-32-23)16-7-9-17(10-8-16)24(2,3)4/h7-10,13-14H,6,11-12H2,1-5H3,(H2,25,26,27)
InChIKeyMOQLXVXGHCHQOF-UHFFFAOYSA-N
XLogP5.37
TPSA80.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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CID 145045015
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CID 145045058
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CID 145045209
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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 145045080) is N-[4-[[3-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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(-c2ccc(C(C)(C)C)cc2)ns1.
What is the InChIKey of N-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is MOQLXVXGHCHQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-15-13-20(19(30-5)14-18(15)27-22-25-11-6-12-26-22)31-23-28-21(29-32-23)16-7-9-17(10-8-16)24(2,3)4/h7-10,13-14H,6,11-12H2,1-5H3,(H2,25,26,27).
What are the key properties of N-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 451.60 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 145045080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).