2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol

C20H18ClF2N5O4 — CID 147914791

IUPAC2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
InChIInChI=1S/C20H18ClF2N5O4/c1-20(2,29)10-6-12(22)11(21)7-14(10)25-18-4-5-24-19(27-18)26-15-9-16(28(30)31)13(23)8-17(15)32-3/h4-9,29H,1-3H3,(H2,24,25,26,27)
InChIKeyIGVVVMASYBCOJN-UHFFFAOYSA-N
MW465.84 g/mol
LogP5.04
Rot. Bonds7

About 2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol

2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol (PubChem CID 147914791) has the molecular formula C20H18ClF2N5O4 and a molecular weight of 465.84 g/mol. Its IUPAC name is 2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
PubChem CID147914791
Molecular FormulaC20H18ClF2N5O4
Molecular Weight465.84 g/mol
Exact Mass465.10
IUPAC Name2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
InChIInChI=1S/C20H18ClF2N5O4/c1-20(2,29)10-6-12(22)11(21)7-14(10)25-18-4-5-24-19(27-18)26-15-9-16(28(30)31)13(23)8-17(15)32-3/h4-9,29H,1-3H3,(H2,24,25,26,27)
InChIKeyIGVVVMASYBCOJN-UHFFFAOYSA-N
XLogP5.04
TPSA122.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.84
LogP ≤ 55.04
H-Bond Donors ≤ 53
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 2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol?
The IUPAC name of 2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol (CID 147914791) is 2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol is COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.
What is the InChIKey of 2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol?
The InChIKey is IGVVVMASYBCOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N5O4/c1-20(2,29)10-6-12(22)11(21)7-14(10)25-18-4-5-24-19(27-18)26-15-9-16(28(30)31)13(23)8-17(15)32-3/h4-9,29H,1-3H3,(H2,24,25,26,27).
What are the key properties of 2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol?
2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol has a molecular weight of 465.84 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-fluoro-2-[[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 147914791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).