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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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).