ethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C27H31N5O6S — CID 90731762

IUPACethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCCc3ccc(OC)c(OC)c3)c3cc(OC)c(OC)cc3n2)nc1C
InChIInChI=1S/C27H31N5O6S/c1-7-38-25(33)23-15(2)29-27(39-23)32-26-30-18-14-22(37-6)21(36-5)13-17(18)24(31-26)28-11-10-16-8-9-19(34-3)20(12-16)35-4/h8-9,12-14H,7,10-11H2,1-6H3,(H2,28,29,30,31,32)
InChIKeyOPPZHSITPUWMKO-UHFFFAOYSA-N
MW553.64 g/mol
LogP5.00
Rot. Bonds12

About ethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 90731762) has the molecular formula C27H31N5O6S and a molecular weight of 553.64 g/mol. Its IUPAC name is ethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID90731762
Molecular FormulaC27H31N5O6S
Molecular Weight553.64 g/mol
Exact Mass553.20
IUPAC Nameethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCCc3ccc(OC)c(OC)c3)c3cc(OC)c(OC)cc3n2)nc1C
InChIInChI=1S/C27H31N5O6S/c1-7-38-25(33)23-15(2)29-27(39-23)32-26-30-18-14-22(37-6)21(36-5)13-17(18)24(31-26)28-11-10-16-8-9-19(34-3)20(12-16)35-4/h8-9,12-14H,7,10-11H2,1-6H3,(H2,28,29,30,31,32)
InChIKeyOPPZHSITPUWMKO-UHFFFAOYSA-N
XLogP5.00
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

ethyl 2-[[6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10144129
ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 142196719
ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen
CID 157094812
ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10165138
2-methylpropyl 2-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 22693051
ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 91209541
ethyl 4-methyl-2-[[9-[(3,4,5-trimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87353583
6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-(2-methylpyrazol-3-yl)quinazoline-2,4-diamine
CID 117093892
ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10280417
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-propylquinazoline-2,4-diamine
CID 91966287
ethyl 2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40548236
6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine
CID 117088064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 90731762) is ethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCCc3ccc(OC)c(OC)c3)c3cc(OC)c(OC)cc3n2)nc1C.
What is the InChIKey of ethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OPPZHSITPUWMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6S/c1-7-38-25(33)23-15(2)29-27(39-23)32-26-30-18-14-22(37-6)21(36-5)13-17(18)24(31-26)28-11-10-16-8-9-19(34-3)20(12-16)35-4/h8-9,12-14H,7,10-11H2,1-6H3,(H2,28,29,30,31,32).
What are the key properties of ethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 553.64 g/mol, XLogP of 5.00, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90731762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).