ethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

C24H29N5O6S — CID 87421849

IUPACethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(-c3cc(OC)c(OC)c(OC)c3)cc(N3CCOCC3)n2)nc1C
InChIInChI=1S/C24H29N5O6S/c1-6-35-22(30)21-14(2)25-24(36-21)28-23-26-16(13-19(27-23)29-7-9-34-10-8-29)15-11-17(31-3)20(33-5)18(12-15)32-4/h11-13H,6-10H2,1-5H3,(H,25,26,27,28)
InChIKeyQVXKMSYOVDNTCW-UHFFFAOYSA-N
MW515.59 g/mol
LogP3.69
Rot. Bonds9

About ethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 87421849) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID87421849
Molecular FormulaC24H29N5O6S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Nameethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(-c3cc(OC)c(OC)c(OC)c3)cc(N3CCOCC3)n2)nc1C
InChIInChI=1S/C24H29N5O6S/c1-6-35-22(30)21-14(2)25-24(36-21)28-23-26-16(13-19(27-23)29-7-9-34-10-8-29)15-11-17(31-3)20(33-5)18(12-15)32-4/h11-13H,6-10H2,1-5H3,(H,25,26,27,28)
InChIKeyQVXKMSYOVDNTCW-UHFFFAOYSA-N
XLogP3.69
TPSA117.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 87421849) is ethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(-c3cc(OC)c(OC)c(OC)c3)cc(N3CCOCC3)n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is QVXKMSYOVDNTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O6S/c1-6-35-22(30)21-14(2)25-24(36-21)28-23-26-16(13-19(27-23)29-7-9-34-10-8-29)15-11-17(31-3)20(33-5)18(12-15)32-4/h11-13H,6-10H2,1-5H3,(H,25,26,27,28).
What are the key properties of ethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87421849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).