ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate

C27H35N7O6S — CID 6918829

IUPACethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCNCC3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CCO3)nc1C
InChIInChI=1S/C27H35N7O6S/c1-6-39-25(35)22-16(2)29-27(41-22)32-26-30-23(33-9-7-28-8-10-33)21-24(31-26)34(11-12-40-21)15-17-13-18(36-3)20(38-5)19(14-17)37-4/h13-14,28H,6-12,15H2,1-5H3,(H,29,30,31,32)
InChIKeyYHHHXYFWLHDBNL-UHFFFAOYSA-N
MW585.69 g/mol
LogP3.00
Rot. Bonds10

About ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 6918829) has the molecular formula C27H35N7O6S and a molecular weight of 585.69 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID6918829
Molecular FormulaC27H35N7O6S
Molecular Weight585.69 g/mol
Exact Mass585.24
IUPAC Nameethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCNCC3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CCO3)nc1C
InChIInChI=1S/C27H35N7O6S/c1-6-39-25(35)22-16(2)29-27(41-22)32-26-30-23(33-9-7-28-8-10-33)21-24(31-26)34(11-12-40-21)15-17-13-18(36-3)20(38-5)19(14-17)37-4/h13-14,28H,6-12,15H2,1-5H3,(H,29,30,31,32)
InChIKeyYHHHXYFWLHDBNL-UHFFFAOYSA-N
XLogP3.00
TPSA132.43 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 6918829) is ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCNCC3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CCO3)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is YHHHXYFWLHDBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O6S/c1-6-39-25(35)22-16(2)29-27(41-22)32-26-30-23(33-9-7-28-8-10-33)21-24(31-26)34(11-12-40-21)15-17-13-18(36-3)20(38-5)19(14-17)37-4/h13-14,28H,6-12,15H2,1-5H3,(H,29,30,31,32).
What are the key properties of ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 585.69 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6918829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).