5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine

C22H20N6O3S — CID 3688652

IUPAC5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(NCc3ccc(-c4csnn4)cc3)c2[N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C22H20N6O3S/c1-13-8-18(9-14(2)15(13)3)31-22-20(28(29)30)21(24-12-25-22)23-10-16-4-6-17(7-5-16)19-11-32-27-26-19/h4-9,11-12H,10H2,1-3H3,(H,23,24,25)
InChIKeyRXTWFMANFLTQOA-UHFFFAOYSA-N
MW448.51 g/mol
LogP5.23
Rot. Bonds7

About 5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine

5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine (PubChem CID 3688652) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine
PubChem CID3688652
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(NCc3ccc(-c4csnn4)cc3)c2[N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C22H20N6O3S/c1-13-8-18(9-14(2)15(13)3)31-22-20(28(29)30)21(24-12-25-22)23-10-16-4-6-17(7-5-16)19-11-32-27-26-19/h4-9,11-12H,10H2,1-3H3,(H,23,24,25)
InChIKeyRXTWFMANFLTQOA-UHFFFAOYSA-N
XLogP5.23
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-ethynylphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine
CID 4236718
6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine
CID 4236714
6-(4-bromo-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine
CID 3397432
N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23488208
N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22534922
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23481159
6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481419
N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482147
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole
CID 69048989
4-N-(2,4-dimethylphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495449
6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 83135666

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine?
The IUPAC name of 5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine (CID 3688652) is 5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine.
What is the SMILES notation for 5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine?
The canonical SMILES for 5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine is Cc1cc(Oc2ncnc(NCc3ccc(-c4csnn4)cc3)c2[N+](=O)[O-])cc(C)c1C.
What is the InChIKey of 5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine?
The InChIKey is RXTWFMANFLTQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-13-8-18(9-14(2)15(13)3)31-22-20(28(29)30)21(24-12-25-22)23-10-16-4-6-17(7-5-16)19-11-32-27-26-19/h4-9,11-12H,10H2,1-3H3,(H,23,24,25).
What are the key properties of 5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine?
5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine has a molecular weight of 448.51 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine is sourced from PubChem (CID 3688652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).