ethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate

C23H31N5O5 — CID 57474837

IUPACethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(O)c2)nc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1N
InChIInChI=1S/C23H31N5O5/c1-5-32-21(30)18-17(24)20(27-19(26-18)14-7-6-8-16(29)13-14)25-15-9-11-28(12-10-15)22(31)33-23(2,3)4/h6-8,13,15,29H,5,9-12,24H2,1-4H3,(H,25,26,27)
InChIKeyZSYHVVUKRULXSW-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.42
Rot. Bonds5

About ethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate

ethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate (PubChem CID 57474837) has the molecular formula C23H31N5O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate
PubChem CID57474837
Molecular FormulaC23H31N5O5
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Nameethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(O)c2)nc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1N
InChIInChI=1S/C23H31N5O5/c1-5-32-21(30)18-17(24)20(27-19(26-18)14-7-6-8-16(29)13-14)25-15-9-11-28(12-10-15)22(31)33-23(2,3)4/h6-8,13,15,29H,5,9-12,24H2,1-4H3,(H,25,26,27)
InChIKeyZSYHVVUKRULXSW-UHFFFAOYSA-N
XLogP3.42
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate with MolForge

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Related Compounds

ethyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]pyridine-2-carboxylate
CID 59406435
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 86612184
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
CID 69066675
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-thiazole-4-carboxylate
CID 23131099
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate
CID 58919641
ethyl 5-fluoro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68966499
ethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112879628
ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67464266
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate (CID 57474837) is ethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2cccc(O)c2)nc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1N.
What is the InChIKey of ethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate?
The InChIKey is ZSYHVVUKRULXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5/c1-5-32-21(30)18-17(24)20(27-19(26-18)14-7-6-8-16(29)13-14)25-15-9-11-28(12-10-15)22(31)33-23(2,3)4/h6-8,13,15,29H,5,9-12,24H2,1-4H3,(H,25,26,27).
What are the key properties of ethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate?
ethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(3-hydroxyphenyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 57474837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).