N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine

C18H19FN6O3 — CID 70649185

IUPACN-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine
SMILESCC1(C)CC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])CCO1
InChIInChI=1S/C18H19FN6O3/c1-18(2)7-12(5-6-28-18)22-17-14(25(26)27)9-21-16(23-17)13-8-20-15-4-3-11(19)10-24(13)15/h3-4,8-10,12H,5-7H2,1-2H3,(H,21,22,23)
InChIKeyYGZPKLXWCSIUQT-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.21
Rot. Bonds4

About N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine

N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine (PubChem CID 70649185) has the molecular formula C18H19FN6O3 and a molecular weight of 386.39 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine
PubChem CID70649185
Molecular FormulaC18H19FN6O3
Molecular Weight386.39 g/mol
Exact Mass386.15
IUPAC NameN-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine
SMILESCC1(C)CC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])CCO1
InChIInChI=1S/C18H19FN6O3/c1-18(2)7-12(5-6-28-18)22-17-14(25(26)27)9-21-16(23-17)13-8-20-15-4-3-11(19)10-24(13)15/h3-4,8-10,12H,5-7H2,1-2H3,(H,21,22,23)
InChIKeyYGZPKLXWCSIUQT-UHFFFAOYSA-N
XLogP3.21
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine (CID 70649185) is N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine is CC1(C)CC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])CCO1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine?
The InChIKey is YGZPKLXWCSIUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O3/c1-18(2)7-12(5-6-28-18)22-17-14(25(26)27)9-21-16(23-17)13-8-20-15-4-3-11(19)10-24(13)15/h3-4,8-10,12H,5-7H2,1-2H3,(H,21,22,23).
What are the key properties of N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine?
N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine has a molecular weight of 386.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 70649185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).