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

C18H17ClFN7O3 — CID 90391232

IUPAC2-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESNc1nc(N(c2ccc(Cl)c(F)c2)c2cnn(C3CCOCC3)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClFN7O3/c19-14-2-1-12(7-15(14)20)26(18-22-9-16(27(28)29)17(21)24-18)13-8-23-25(10-13)11-3-5-30-6-4-11/h1-2,7-11H,3-6H2,(H2,21,22,24)
InChIKeySWKAFECUWUHHFN-UHFFFAOYSA-N
MW433.83 g/mol
LogP3.78
Rot. Bonds5

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

2-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine (PubChem CID 90391232) has the molecular formula C18H17ClFN7O3 and a molecular weight of 433.83 g/mol. Its IUPAC name is 2-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine
PubChem CID90391232
Molecular FormulaC18H17ClFN7O3
Molecular Weight433.83 g/mol
Exact Mass433.11
IUPAC Name2-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESNc1nc(N(c2ccc(Cl)c(F)c2)c2cnn(C3CCOCC3)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClFN7O3/c19-14-2-1-12(7-15(14)20)26(18-22-9-16(27(28)29)17(21)24-18)13-8-23-25(10-13)11-3-5-30-6-4-11/h1-2,7-11H,3-6H2,(H2,21,22,24)
InChIKeySWKAFECUWUHHFN-UHFFFAOYSA-N
XLogP3.78
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.83
LogP ≤ 53.78
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-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine (CID 90391232) is 2-N-(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 2-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine is Nc1nc(N(c2ccc(Cl)c(F)c2)c2cnn(C3CCOCC3)c2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The InChIKey is SWKAFECUWUHHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN7O3/c19-14-2-1-12(7-15(14)20)26(18-22-9-16(27(28)29)17(21)24-18)13-8-23-25(10-13)11-3-5-30-6-4-11/h1-2,7-11H,3-6H2,(H2,21,22,24).
What are the key properties of 2-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine?
2-N-(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 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90391232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).