6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine

C16H15N7O3S — CID 123399208

IUPAC6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine
SMILESCC(=NOc1nc(C)c([N+](=O)[O-])c(N)n1)c1sc(-c2cccnc2)nc1C
InChIInChI=1S/C16H15N7O3S/c1-8-12(23(24)25)14(17)21-16(20-8)26-22-10(3)13-9(2)19-15(27-13)11-5-4-6-18-7-11/h4-7H,1-3H3,(H2,17,20,21)
InChIKeyBWPYYAWVRJCYGK-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.91
Rot. Bonds5

About 6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine

6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine (PubChem CID 123399208) has the molecular formula C16H15N7O3S and a molecular weight of 385.41 g/mol. Its IUPAC name is 6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine
PubChem CID123399208
Molecular FormulaC16H15N7O3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Name6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine
SMILESCC(=NOc1nc(C)c([N+](=O)[O-])c(N)n1)c1sc(-c2cccnc2)nc1C
InChIInChI=1S/C16H15N7O3S/c1-8-12(23(24)25)14(17)21-16(20-8)26-22-10(3)13-9(2)19-15(27-13)11-5-4-6-18-7-11/h4-7H,1-3H3,(H2,17,20,21)
InChIKeyBWPYYAWVRJCYGK-UHFFFAOYSA-N
XLogP2.91
TPSA142.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine?
The IUPAC name of 6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine (CID 123399208) is 6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine is CC(=NOc1nc(C)c([N+](=O)[O-])c(N)n1)c1sc(-c2cccnc2)nc1C.
What is the InChIKey of 6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine?
The InChIKey is BWPYYAWVRJCYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O3S/c1-8-12(23(24)25)14(17)21-16(20-8)26-22-10(3)13-9(2)19-15(27-13)11-5-4-6-18-7-11/h4-7H,1-3H3,(H2,17,20,21).
What are the key properties of 6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine?
6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine has a molecular weight of 385.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine is sourced from PubChem (CID 123399208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).