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

C21H14N6O3S — CID 4236718

IUPAC6-(3-ethynylphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine
SMILESC#Cc1cccc(Oc2ncnc(NCc3ccc(-c4csnn4)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C21H14N6O3S/c1-2-14-4-3-5-17(10-14)30-21-19(27(28)29)20(23-13-24-21)22-11-15-6-8-16(9-7-15)18-12-31-26-25-18/h1,3-10,12-13H,11H2,(H,22,23,24)
InChIKeySZMOJYJAGGNGCO-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.29
Rot. Bonds7

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

6-(3-ethynylphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 4236718) has the molecular formula C21H14N6O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is 6-(3-ethynylphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-ethynylphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine
PubChem CID4236718
Molecular FormulaC21H14N6O3S
Molecular Weight430.45 g/mol
Exact Mass430.08
IUPAC Name6-(3-ethynylphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine
SMILESC#Cc1cccc(Oc2ncnc(NCc3ccc(-c4csnn4)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C21H14N6O3S/c1-2-14-4-3-5-17(10-14)30-21-19(27(28)29)20(23-13-24-21)22-11-15-6-8-16(9-7-15)18-12-31-26-25-18/h1,3-10,12-13H,11H2,(H,22,23,24)
InChIKeySZMOJYJAGGNGCO-UHFFFAOYSA-N
XLogP4.29
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.29
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine
CID 3688652
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-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482147
4-[4-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]thiadiazole
CID 69048989
N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22538076
N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22534922
6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80875139
6-(3-methylphenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80866607
N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23488208
6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481419
6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481425

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethynylphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-(3-ethynylphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine (CID 4236718) is 6-(3-ethynylphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(3-ethynylphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-(3-ethynylphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine is C#Cc1cccc(Oc2ncnc(NCc3ccc(-c4csnn4)cc3)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-(3-ethynylphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is SZMOJYJAGGNGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O3S/c1-2-14-4-3-5-17(10-14)30-21-19(27(28)29)20(23-13-24-21)22-11-15-6-8-16(9-7-15)18-12-31-26-25-18/h1,3-10,12-13H,11H2,(H,22,23,24).
What are the key properties of 6-(3-ethynylphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
6-(3-ethynylphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 430.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethynylphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 4236718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).