2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine

C17H21Cl2FN6O4 — CID 137408359

IUPAC2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine
SMILESCc1c([N+](=O)[O-])c(OCCC(CF)Nc2nc(Cl)ncc2Cl)nn1C1CCOCC1
InChIInChI=1S/C17H21Cl2FN6O4/c1-10-14(26(27)28)16(24-25(10)12-3-5-29-6-4-12)30-7-2-11(8-20)22-15-13(18)9-21-17(19)23-15/h9,11-12H,2-8H2,1H3,(H,21,22,23)
InChIKeySQRYICRVFVWXTA-UHFFFAOYSA-N
MW463.30 g/mol
LogP3.77
Rot. Bonds9

About 2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine

2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine (PubChem CID 137408359) has the molecular formula C17H21Cl2FN6O4 and a molecular weight of 463.30 g/mol. Its IUPAC name is 2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine
PubChem CID137408359
Molecular FormulaC17H21Cl2FN6O4
Molecular Weight463.30 g/mol
Exact Mass462.10
IUPAC Name2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine
SMILESCc1c([N+](=O)[O-])c(OCCC(CF)Nc2nc(Cl)ncc2Cl)nn1C1CCOCC1
InChIInChI=1S/C17H21Cl2FN6O4/c1-10-14(26(27)28)16(24-25(10)12-3-5-29-6-4-12)30-7-2-11(8-20)22-15-13(18)9-21-17(19)23-15/h9,11-12H,2-8H2,1H3,(H,21,22,23)
InChIKeySQRYICRVFVWXTA-UHFFFAOYSA-N
XLogP3.77
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 53.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine?
The IUPAC name of 2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine (CID 137408359) is 2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine.
What is the SMILES notation for 2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine?
The canonical SMILES for 2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine is Cc1c([N+](=O)[O-])c(OCCC(CF)Nc2nc(Cl)ncc2Cl)nn1C1CCOCC1.
What is the InChIKey of 2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine?
The InChIKey is SQRYICRVFVWXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2FN6O4/c1-10-14(26(27)28)16(24-25(10)12-3-5-29-6-4-12)30-7-2-11(8-20)22-15-13(18)9-21-17(19)23-15/h9,11-12H,2-8H2,1H3,(H,21,22,23).
What are the key properties of 2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine?
2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine has a molecular weight of 463.30 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[1-fluoro-4-[5-methyl-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 137408359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).