ethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate

C27H35N5O5S — CID 118881265

IUPACethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cc(N(C)C3CCOCC3)nc(-c3cccc(OCC(O)CNC)c3)n2)nc1C
InChIInChI=1S/C27H35N5O5S/c1-5-36-27(34)24-17(2)29-26(38-24)22-14-23(32(4)19-9-11-35-12-10-19)31-25(30-22)18-7-6-8-21(13-18)37-16-20(33)15-28-3/h6-8,13-14,19-20,28,33H,5,9-12,15-16H2,1-4H3
InChIKeyIKIIKFAUSVCBCG-UHFFFAOYSA-N
MW541.67 g/mol
LogP3.33
Rot. Bonds11

About ethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 118881265) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is ethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID118881265
Molecular FormulaC27H35N5O5S
Molecular Weight541.67 g/mol
Exact Mass541.24
IUPAC Nameethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cc(N(C)C3CCOCC3)nc(-c3cccc(OCC(O)CNC)c3)n2)nc1C
InChIInChI=1S/C27H35N5O5S/c1-5-36-27(34)24-17(2)29-26(38-24)22-14-23(32(4)19-9-11-35-12-10-19)31-25(30-22)18-7-6-8-21(13-18)37-16-20(33)15-28-3/h6-8,13-14,19-20,28,33H,5,9-12,15-16H2,1-4H3
InChIKeyIKIIKFAUSVCBCG-UHFFFAOYSA-N
XLogP3.33
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

Ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6918673
Ethyl 2-(4-(3,4-dimethoxybenzylamino)-6-(piperazin-1-yl)pyrimidin-2-ylamino)-4-methylthiazole-5-carboxylate
CID 11375723
Ethyl 4-methyl-2-(4-(methyl(3,4,5-trimethoxybenzyl)amino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-ylamino)thiazole-5-carboxylate
CID 44572789
Ethyl 4-methyl-2-(4-(methyl(3,4,5-trimethoxybenzyl)amino)-6-(piperazin-1-yl)pyrimidin-2-ylamino)thiazole-5-carboxylate
CID 11318932
US10633389, Example 29-1a
CID 118881035
US10633389, Example 35-1a
CID 118881040
US10633389, Example 40-1a
CID 118881045
US10633389, Example 53-1a
CID 118881052
US10633389, Example 93-1a
CID 118881083
US10633389, Example 175-1a
CID 118881136
US10633389, Example 495-1a
CID 118881203
US10633389, Example 569-1a
CID 118881269

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 118881265) is ethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cc(N(C)C3CCOCC3)nc(-c3cccc(OCC(O)CNC)c3)n2)nc1C.
What is the InChIKey of ethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is IKIIKFAUSVCBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-5-36-27(34)24-17(2)29-26(38-24)22-14-23(32(4)19-9-11-35-12-10-19)31-25(30-22)18-7-6-8-21(13-18)37-16-20(33)15-28-3/h6-8,13-14,19-20,28,33H,5,9-12,15-16H2,1-4H3.
What are the key properties of ethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 541.67 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118881265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).