2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine

C17H21Cl2FN6O5 — CID 137408441

IUPAC2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine
SMILESCOC(CNc1nc(Cl)ncc1Cl)COc1nn(C2CCOCC2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H21Cl2FN6O5/c1-9-14(26(27)28)16(24-25(9)13-3-4-30-8-12(13)20)31-7-10(29-2)5-21-15-11(18)6-22-17(19)23-15/h6,10,12-13H,3-5,7-8H2,1-2H3,(H,21,22,23)
InChIKeyUUNQYOROYKKMEV-UHFFFAOYSA-N
MW479.30 g/mol
LogP3.00
Rot. Bonds9

About 2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine

2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine (PubChem CID 137408441) has the molecular formula C17H21Cl2FN6O5 and a molecular weight of 479.30 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine
PubChem CID137408441
Molecular FormulaC17H21Cl2FN6O5
Molecular Weight479.30 g/mol
Exact Mass478.09
IUPAC Name2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine
SMILESCOC(CNc1nc(Cl)ncc1Cl)COc1nn(C2CCOCC2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H21Cl2FN6O5/c1-9-14(26(27)28)16(24-25(9)13-3-4-30-8-12(13)20)31-7-10(29-2)5-21-15-11(18)6-22-17(19)23-15/h6,10,12-13H,3-5,7-8H2,1-2H3,(H,21,22,23)
InChIKeyUUNQYOROYKKMEV-UHFFFAOYSA-N
XLogP3.00
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.30
LogP ≤ 53.00
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 2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine?
The IUPAC name of 2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine (CID 137408441) is 2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine.
What is the SMILES notation for 2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine?
The canonical SMILES for 2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine is COC(CNc1nc(Cl)ncc1Cl)COc1nn(C2CCOCC2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine?
The InChIKey is UUNQYOROYKKMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2FN6O5/c1-9-14(26(27)28)16(24-25(9)13-3-4-30-8-12(13)20)31-7-10(29-2)5-21-15-11(18)6-22-17(19)23-15/h6,10,12-13H,3-5,7-8H2,1-2H3,(H,21,22,23).
What are the key properties of 2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine?
2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine has a molecular weight of 479.30 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[3-[1-(3-fluorooxan-4-yl)-5-methyl-4-nitropyrazol-3-yl]oxy-2-methoxypropyl]pyrimidin-4-amine is sourced from PubChem (CID 137408441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).