6-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine

C18H17ClFN7O3 — CID 90391256

IUPAC6-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2cnn(C3CCOCC3)c2)nc(-c2ccc(Cl)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17ClFN7O3/c19-13-2-1-10(7-14(13)20)15-16(27(28)29)17(21)25-18(24-15)23-11-8-22-26(9-11)12-3-5-30-6-4-12/h1-2,7-9,12H,3-6H2,(H3,21,23,24,25)
InChIKeyYJFZEFCZDISBGA-UHFFFAOYSA-N
MW433.83 g/mol
LogP3.72
Rot. Bonds5

About 6-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine

6-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine (PubChem CID 90391256) has the molecular formula C18H17ClFN7O3 and a molecular weight of 433.83 g/mol. Its IUPAC name is 6-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine
PubChem CID90391256
Molecular FormulaC18H17ClFN7O3
Molecular Weight433.83 g/mol
Exact Mass433.11
IUPAC Name6-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2cnn(C3CCOCC3)c2)nc(-c2ccc(Cl)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17ClFN7O3/c19-13-2-1-10(7-14(13)20)15-16(27(28)29)17(21)25-18(24-15)23-11-8-22-26(9-11)12-3-5-30-6-4-12/h1-2,7-9,12H,3-6H2,(H3,21,23,24,25)
InChIKeyYJFZEFCZDISBGA-UHFFFAOYSA-N
XLogP3.72
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.83
LogP ≤ 53.72
H-Bond Donors ≤ 52
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 6-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine (CID 90391256) is 6-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine is Nc1nc(Nc2cnn(C3CCOCC3)c2)nc(-c2ccc(Cl)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The InChIKey is YJFZEFCZDISBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN7O3/c19-13-2-1-10(7-14(13)20)15-16(27(28)29)17(21)25-18(24-15)23-11-8-22-26(9-11)12-3-5-30-6-4-12/h1-2,7-9,12H,3-6H2,(H3,21,23,24,25).
What are the key properties of 6-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine?
6-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine has a molecular weight of 433.83 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90391256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).