N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]-2-fluoroprop-2-enamide

C23H21Cl2FN4O4 — CID 155884458

IUPACN-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C23H21Cl2FN4O4/c1-12-6-5-7-16(29-22(31)13(2)26)21(12)30-23-27-9-14(10-28-23)34-11-15-19(24)17(32-3)8-18(33-4)20(15)25/h5-10H,2,11H2,1,3-4H3,(H,29,31)(H,27,28,30)
InChIKeyGRLPJXHTSUIFNY-UHFFFAOYSA-N
MW507.35 g/mol
LogP5.85
Rot. Bonds9

About N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]-2-fluoroprop-2-enamide

N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]-2-fluoroprop-2-enamide (PubChem CID 155884458) has the molecular formula C23H21Cl2FN4O4 and a molecular weight of 507.35 g/mol. Its IUPAC name is N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]-2-fluoroprop-2-enamide
PubChem CID155884458
Molecular FormulaC23H21Cl2FN4O4
Molecular Weight507.35 g/mol
Exact Mass506.09
IUPAC NameN-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C23H21Cl2FN4O4/c1-12-6-5-7-16(29-22(31)13(2)26)21(12)30-23-27-9-14(10-28-23)34-11-15-19(24)17(32-3)8-18(33-4)20(15)25/h5-10H,2,11H2,1,3-4H3,(H,29,31)(H,27,28,30)
InChIKeyGRLPJXHTSUIFNY-UHFFFAOYSA-N
XLogP5.85
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.35
LogP ≤ 55.85
H-Bond Donors ≤ 52
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-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]-2-fluoroprop-2-enamide (CID 155884458) is N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1.
What is the InChIKey of N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]-2-fluoroprop-2-enamide?
The InChIKey is GRLPJXHTSUIFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN4O4/c1-12-6-5-7-16(29-22(31)13(2)26)21(12)30-23-27-9-14(10-28-23)34-11-15-19(24)17(32-3)8-18(33-4)20(15)25/h5-10H,2,11H2,1,3-4H3,(H,29,31)(H,27,28,30).
What are the key properties of N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]-2-fluoroprop-2-enamide?
N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]-2-fluoroprop-2-enamide has a molecular weight of 507.35 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 155884458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).