methyl 3-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]propanoate

C30H28Cl2N4O5 — CID 164616052

IUPACmethyl 3-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]propanoate
SMILESC=CC(=O)Nc1cc(CCC(=O)OC)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C30H28Cl2N4O5/c1-6-24(37)34-21-12-17(7-10-25(38)41-5)11-16(2)29(21)36-30-33-15-19-13-18(8-9-20(19)35-30)26-27(31)22(39-3)14-23(40-4)28(26)32/h6,8-9,11-15H,1,7,10H2,2-5H3,(H,34,37)(H,33,35,36)
InChIKeyUFQCNJWSOLWZHA-UHFFFAOYSA-N
MW595.48 g/mol
LogP6.90
Rot. Bonds10

About methyl 3-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]propanoate

methyl 3-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]propanoate (PubChem CID 164616052) has the molecular formula C30H28Cl2N4O5 and a molecular weight of 595.48 g/mol. Its IUPAC name is methyl 3-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]propanoate
PubChem CID164616052
Molecular FormulaC30H28Cl2N4O5
Molecular Weight595.48 g/mol
Exact Mass594.14
IUPAC Namemethyl 3-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]propanoate
SMILESC=CC(=O)Nc1cc(CCC(=O)OC)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C30H28Cl2N4O5/c1-6-24(37)34-21-12-17(7-10-25(38)41-5)11-16(2)29(21)36-30-33-15-19-13-18(8-9-20(19)35-30)26-27(31)22(39-3)14-23(40-4)28(26)32/h6,8-9,11-15H,1,7,10H2,2-5H3,(H,34,37)(H,33,35,36)
InChIKeyUFQCNJWSOLWZHA-UHFFFAOYSA-N
XLogP6.90
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.48
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl 3-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]propanoate (CID 164616052) is methyl 3-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]propanoate is C=CC(=O)Nc1cc(CCC(=O)OC)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.
What is the InChIKey of methyl 3-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]propanoate?
The InChIKey is UFQCNJWSOLWZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O5/c1-6-24(37)34-21-12-17(7-10-25(38)41-5)11-16(2)29(21)36-30-33-15-19-13-18(8-9-20(19)35-30)26-27(31)22(39-3)14-23(40-4)28(26)32/h6,8-9,11-15H,1,7,10H2,2-5H3,(H,34,37)(H,33,35,36).
What are the key properties of methyl 3-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]propanoate?
methyl 3-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]propanoate has a molecular weight of 595.48 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-(prop-2-enoylamino)phenyl]propanoate is sourced from PubChem (CID 164616052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).