ethyl 2-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate

C25H29ClN4O4 — CID 167516550

IUPACethyl 2-[3-chloro-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)c(Cl)c2)nc1N[C@H](CO)c1ccccc1
InChIInChI=1S/C25H29ClN4O4/c1-4-34-23(33)18-13-27-24(28-17-10-11-19(20(26)12-17)25(2,3)15-32)30-22(18)29-21(14-31)16-8-6-5-7-9-16/h5-13,21,31-32H,4,14-15H2,1-3H3,(H2,27,28,29,30)/t21-/m1/s1
InChIKeyLDZNZXKFGCHSJU-OAQYLSRUSA-N
MW484.98 g/mol
LogP4.47
Rot. Bonds10

About ethyl 2-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate

ethyl 2-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate (PubChem CID 167516550) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate
PubChem CID167516550
Molecular FormulaC25H29ClN4O4
Molecular Weight484.98 g/mol
Exact Mass484.19
IUPAC Nameethyl 2-[3-chloro-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)c(Cl)c2)nc1N[C@H](CO)c1ccccc1
InChIInChI=1S/C25H29ClN4O4/c1-4-34-23(33)18-13-27-24(28-17-10-11-19(20(26)12-17)25(2,3)15-32)30-22(18)29-21(14-31)16-8-6-5-7-9-16/h5-13,21,31-32H,4,14-15H2,1-3H3,(H2,27,28,29,30)/t21-/m1/s1
InChIKeyLDZNZXKFGCHSJU-OAQYLSRUSA-N
XLogP4.47
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate (CID 167516550) is ethyl 2-[3-chloro-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-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[3-chloro-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)c(Cl)c2)nc1N[C@H](CO)c1ccccc1.
What is the InChIKey of ethyl 2-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate?
The InChIKey is LDZNZXKFGCHSJU-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29ClN4O4/c1-4-34-23(33)18-13-27-24(28-17-10-11-19(20(26)12-17)25(2,3)15-32)30-22(18)29-21(14-31)16-8-6-5-7-9-16/h5-13,21,31-32H,4,14-15H2,1-3H3,(H2,27,28,29,30)/t21-/m1/s1.
What are the key properties of ethyl 2-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate?
ethyl 2-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate has a molecular weight of 484.98 g/mol, XLogP of 4.47, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 167516550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).