N-[[5-[4-[N-(3-chlorophenyl)-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide

C30H23ClFN5O3 — CID 67378423

IUPACN-[[5-[4-[N-(3-chlorophenyl)-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2cncnc2N(c2ccc(OCc3cccc(F)c3)cc2)c2cccc(Cl)c2)on1
InChIInChI=1S/C30H23ClFN5O3/c1-2-29(38)34-16-23-15-28(40-36-23)27-17-33-19-35-30(27)37(25-8-4-6-21(31)14-25)24-9-11-26(12-10-24)39-18-20-5-3-7-22(32)13-20/h2-15,17,19H,1,16,18H2,(H,34,38)
InChIKeyUEIJRILBZRLDRR-UHFFFAOYSA-N
MW556.00 g/mol
LogP6.78
Rot. Bonds10

About N-[[5-[4-[N-(3-chlorophenyl)-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide

N-[[5-[4-[N-(3-chlorophenyl)-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide (PubChem CID 67378423) has the molecular formula C30H23ClFN5O3 and a molecular weight of 556.00 g/mol. Its IUPAC name is N-[[5-[4-[N-(3-chlorophenyl)-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[5-[4-[N-(3-chlorophenyl)-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide
PubChem CID67378423
Molecular FormulaC30H23ClFN5O3
Molecular Weight556.00 g/mol
Exact Mass555.15
IUPAC NameN-[[5-[4-[N-(3-chlorophenyl)-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2cncnc2N(c2ccc(OCc3cccc(F)c3)cc2)c2cccc(Cl)c2)on1
InChIInChI=1S/C30H23ClFN5O3/c1-2-29(38)34-16-23-15-28(40-36-23)27-17-33-19-35-30(27)37(25-8-4-6-21(31)14-25)24-9-11-26(12-10-24)39-18-20-5-3-7-22(32)13-20/h2-15,17,19H,1,16,18H2,(H,34,38)
InChIKeyUEIJRILBZRLDRR-UHFFFAOYSA-N
XLogP6.78
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.00
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[N-(3-chlorophenyl)-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[5-[4-[N-(3-chlorophenyl)-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide (CID 67378423) is N-[[5-[4-[N-(3-chlorophenyl)-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[5-[4-[N-(3-chlorophenyl)-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[5-[4-[N-(3-chlorophenyl)-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(-c2cncnc2N(c2ccc(OCc3cccc(F)c3)cc2)c2cccc(Cl)c2)on1.
What is the InChIKey of N-[[5-[4-[N-(3-chlorophenyl)-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide?
The InChIKey is UEIJRILBZRLDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFN5O3/c1-2-29(38)34-16-23-15-28(40-36-23)27-17-33-19-35-30(27)37(25-8-4-6-21(31)14-25)24-9-11-26(12-10-24)39-18-20-5-3-7-22(32)13-20/h2-15,17,19H,1,16,18H2,(H,34,38).
What are the key properties of N-[[5-[4-[N-(3-chlorophenyl)-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide?
N-[[5-[4-[N-(3-chlorophenyl)-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide has a molecular weight of 556.00 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[N-(3-chlorophenyl)-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 67378423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).