N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine

C20H18FN5O4 — CID 155128277

IUPACN-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1cc(N2OCC[C@@H]2c2ccccc2)ncn1
InChIInChI=1S/C20H18FN5O4/c1-29-18-9-14(21)17(26(27)28)10-15(18)24-19-11-20(23-12-22-19)25-16(7-8-30-25)13-5-3-2-4-6-13/h2-6,9-12,16H,7-8H2,1H3,(H,22,23,24)/t16-/m1/s1
InChIKeyYMCSJIRKOOYJEY-MRXNPFEDSA-N
MW411.39 g/mol
LogP4.16
Rot. Bonds6

About N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine

N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine (PubChem CID 155128277) has the molecular formula C20H18FN5O4 and a molecular weight of 411.39 g/mol. Its IUPAC name is N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
PubChem CID155128277
Molecular FormulaC20H18FN5O4
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC NameN-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1cc(N2OCC[C@@H]2c2ccccc2)ncn1
InChIInChI=1S/C20H18FN5O4/c1-29-18-9-14(21)17(26(27)28)10-15(18)24-19-11-20(23-12-22-19)25-16(7-8-30-25)13-5-3-2-4-6-13/h2-6,9-12,16H,7-8H2,1H3,(H,22,23,24)/t16-/m1/s1
InChIKeyYMCSJIRKOOYJEY-MRXNPFEDSA-N
XLogP4.16
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.16
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-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine?
The IUPAC name of N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine (CID 155128277) is N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine?
The canonical SMILES for N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine is COc1cc(F)c([N+](=O)[O-])cc1Nc1cc(N2OCC[C@@H]2c2ccccc2)ncn1.
What is the InChIKey of N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine?
The InChIKey is YMCSJIRKOOYJEY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18FN5O4/c1-29-18-9-14(21)17(26(27)28)10-15(18)24-19-11-20(23-12-22-19)25-16(7-8-30-25)13-5-3-2-4-6-13/h2-6,9-12,16H,7-8H2,1H3,(H,22,23,24)/t16-/m1/s1.
What are the key properties of N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine?
N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine has a molecular weight of 411.39 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 155128277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).