6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine

C20H15ClN6O4S — CID 4236714

IUPAC6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine
SMILESCOc1cc(Cl)ccc1Oc1ncnc(NCc2ccc(-c3csnn3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H15ClN6O4S/c1-30-17-8-14(21)6-7-16(17)31-20-18(27(28)29)19(23-11-24-20)22-9-12-2-4-13(5-3-12)15-10-32-26-25-15/h2-8,10-11H,9H2,1H3,(H,22,23,24)
InChIKeyQNVSMSQRAFCGDT-UHFFFAOYSA-N
MW470.90 g/mol
LogP4.97
Rot. Bonds8

About 6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine

6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 4236714) has the molecular formula C20H15ClN6O4S and a molecular weight of 470.90 g/mol. Its IUPAC name is 6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine
PubChem CID4236714
Molecular FormulaC20H15ClN6O4S
Molecular Weight470.90 g/mol
Exact Mass470.06
IUPAC Name6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine
SMILESCOc1cc(Cl)ccc1Oc1ncnc(NCc2ccc(-c3csnn3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H15ClN6O4S/c1-30-17-8-14(21)6-7-16(17)31-20-18(27(28)29)19(23-11-24-20)22-9-12-2-4-13(5-3-12)15-10-32-26-25-15/h2-8,10-11H,9H2,1H3,(H,22,23,24)
InChIKeyQNVSMSQRAFCGDT-UHFFFAOYSA-N
XLogP4.97
TPSA125.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.90
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine (CID 4236714) is 6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine is COc1cc(Cl)ccc1Oc1ncnc(NCc2ccc(-c3csnn3)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is QNVSMSQRAFCGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6O4S/c1-30-17-8-14(21)6-7-16(17)31-20-18(27(28)29)19(23-11-24-20)22-9-12-2-4-13(5-3-12)15-10-32-26-25-15/h2-8,10-11H,9H2,1H3,(H,22,23,24).
What are the key properties of 6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 470.90 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 4236714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).