ethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate

C25H30N4O4 — CID 167517825

IUPACethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(C(C)(C)CO)cc2)nc1N[C@H](CO)c1ccccc1
InChIInChI=1S/C25H30N4O4/c1-4-33-23(32)20-14-26-24(27-19-12-10-18(11-13-19)25(2,3)16-31)29-22(20)28-21(15-30)17-8-6-5-7-9-17/h5-14,21,30-31H,4,15-16H2,1-3H3,(H2,26,27,28,29)/t21-/m1/s1
InChIKeySABPJAIOYSMVEQ-OAQYLSRUSA-N
MW450.54 g/mol
LogP3.81
Rot. Bonds10

About ethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate

ethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate (PubChem CID 167517825) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate
PubChem CID167517825
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Nameethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(C(C)(C)CO)cc2)nc1N[C@H](CO)c1ccccc1
InChIInChI=1S/C25H30N4O4/c1-4-33-23(32)20-14-26-24(27-19-12-10-18(11-13-19)25(2,3)16-31)29-22(20)28-21(15-30)17-8-6-5-7-9-17/h5-14,21,30-31H,4,15-16H2,1-3H3,(H2,26,27,28,29)/t21-/m1/s1
InChIKeySABPJAIOYSMVEQ-OAQYLSRUSA-N
XLogP3.81
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate
CID 167516550
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide
CID 167517127
2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 162672339
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 155397763
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide
CID 155387159
2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid
CID 172832888
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid
CID 172721133
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 167517678
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide
CID 162671574
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 142587289
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate (CID 167517825) is ethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc(C(C)(C)CO)cc2)nc1N[C@H](CO)c1ccccc1.
What is the InChIKey of ethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate?
The InChIKey is SABPJAIOYSMVEQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-4-33-23(32)20-14-26-24(27-19-12-10-18(11-13-19)25(2,3)16-31)29-22(20)28-21(15-30)17-8-6-5-7-9-17/h5-14,21,30-31H,4,15-16H2,1-3H3,(H2,26,27,28,29)/t21-/m1/s1.
What are the key properties of ethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate?
ethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 3.81, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 167517825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).