N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-ethyl-3-methylphenyl]prop-2-enamide

C28H26Cl2N4O3 — CID 164610673

IUPACN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-ethyl-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CC)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C28H26Cl2N4O3/c1-6-16-10-15(3)27(20(11-16)32-23(35)7-2)34-28-31-14-18-12-17(8-9-19(18)33-28)24-25(29)21(36-4)13-22(37-5)26(24)30/h7-14H,2,6H2,1,3-5H3,(H,32,35)(H,31,33,34)
InChIKeyPHFYCMIWLVIHDW-UHFFFAOYSA-N
MW537.45 g/mol
LogP7.36
Rot. Bonds8

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-ethyl-3-methylphenyl]prop-2-enamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-ethyl-3-methylphenyl]prop-2-enamide (PubChem CID 164610673) has the molecular formula C28H26Cl2N4O3 and a molecular weight of 537.45 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-ethyl-3-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-ethyl-3-methylphenyl]prop-2-enamide
PubChem CID164610673
Molecular FormulaC28H26Cl2N4O3
Molecular Weight537.45 g/mol
Exact Mass536.14
IUPAC NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-ethyl-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CC)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C28H26Cl2N4O3/c1-6-16-10-15(3)27(20(11-16)32-23(35)7-2)34-28-31-14-18-12-17(8-9-19(18)33-28)24-25(29)21(36-4)13-22(37-5)26(24)30/h7-14H,2,6H2,1,3-5H3,(H,32,35)(H,31,33,34)
InChIKeyPHFYCMIWLVIHDW-UHFFFAOYSA-N
XLogP7.36
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.45
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-ethyl-3-methylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-ethyl-3-methylphenyl]prop-2-enamide (CID 164610673) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-ethyl-3-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-ethyl-3-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-ethyl-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(CC)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.
What is the InChIKey of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-ethyl-3-methylphenyl]prop-2-enamide?
The InChIKey is PHFYCMIWLVIHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O3/c1-6-16-10-15(3)27(20(11-16)32-23(35)7-2)34-28-31-14-18-12-17(8-9-19(18)33-28)24-25(29)21(36-4)13-22(37-5)26(24)30/h7-14H,2,6H2,1,3-5H3,(H,32,35)(H,31,33,34).
What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-ethyl-3-methylphenyl]prop-2-enamide?
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-ethyl-3-methylphenyl]prop-2-enamide has a molecular weight of 537.45 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-ethyl-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 164610673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).