N-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine

C19H18ClFN6O3 — CID 159480594

IUPACN-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cc2cnn(C3CCOCC3)c2)nc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C19H18ClFN6O3/c20-15-2-1-13(8-16(15)21)24-19-17(27(28)29)10-22-18(25-19)7-12-9-23-26(11-12)14-3-5-30-6-4-14/h1-2,8-11,14H,3-7H2,(H,22,24,25)
InChIKeyLOWGDVKAQQBAQM-UHFFFAOYSA-N
MW432.84 g/mol
LogP4.06
Rot. Bonds6

About N-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine

N-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine (PubChem CID 159480594) has the molecular formula C19H18ClFN6O3 and a molecular weight of 432.84 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine
PubChem CID159480594
Molecular FormulaC19H18ClFN6O3
Molecular Weight432.84 g/mol
Exact Mass432.11
IUPAC NameN-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cc2cnn(C3CCOCC3)c2)nc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C19H18ClFN6O3/c20-15-2-1-13(8-16(15)21)24-19-17(27(28)29)10-22-18(25-19)7-12-9-23-26(11-12)14-3-5-30-6-4-14/h1-2,8-11,14H,3-7H2,(H,22,24,25)
InChIKeyLOWGDVKAQQBAQM-UHFFFAOYSA-N
XLogP4.06
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 54.06
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-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine (CID 159480594) is N-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine is O=[N+]([O-])c1cnc(Cc2cnn(C3CCOCC3)c2)nc1Nc1ccc(Cl)c(F)c1.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine?
The InChIKey is LOWGDVKAQQBAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O3/c20-15-2-1-13(8-16(15)21)24-19-17(27(28)29)10-22-18(25-19)7-12-9-23-26(11-12)14-3-5-30-6-4-14/h1-2,8-11,14H,3-7H2,(H,22,24,25).
What are the key properties of N-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine?
N-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine has a molecular weight of 432.84 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-5-nitro-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 159480594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).