2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol

C21H31N5O2 — CID 95875654

IUPAC2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol
SMILESCCOc1ccc(CN2CCN(c3cc(C)nc(NC)n3)C[C@@H]2CCO)cc1
InChIInChI=1S/C21H31N5O2/c1-4-28-19-7-5-17(6-8-19)14-25-10-11-26(15-18(25)9-12-27)20-13-16(2)23-21(22-3)24-20/h5-8,13,18,27H,4,9-12,14-15H2,1-3H3,(H,22,23,24)/t18-/m0/s1
InChIKeyNNTHBAUFWLKRCO-SFHVURJKSA-N
MW385.51 g/mol
LogP2.30
Rot. Bonds8

About 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol

2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol (PubChem CID 95875654) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol
PubChem CID95875654
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol
SMILESCCOc1ccc(CN2CCN(c3cc(C)nc(NC)n3)C[C@@H]2CCO)cc1
InChIInChI=1S/C21H31N5O2/c1-4-28-19-7-5-17(6-8-19)14-25-10-11-26(15-18(25)9-12-27)20-13-16(2)23-21(22-3)24-20/h5-8,13,18,27H,4,9-12,14-15H2,1-3H3,(H,22,23,24)/t18-/m0/s1
InChIKeyNNTHBAUFWLKRCO-SFHVURJKSA-N
XLogP2.30
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol with MolForge

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Related Compounds

2-[(2R)-4-(3-chloro-2-pyridinyl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98769675
2-[(2S)-4-(2-amino-6-methylpyrimidin-4-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 95861110
2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 56885912
2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
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2-[(2S)-4-(2,2-dimethylpropyl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29026656
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CID 70776511
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CID 45233527
2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30733237
3-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 29152620
2-[(2R)-1-[(4-ethoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)piperazin-2-yl]ethanol
CID 98587052
2-[(2R)-1-[(4-ethoxyphenyl)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
CID 51723874
2-[(2R)-1-[(3-methoxyphenyl)methyl]-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperazin-2-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol (CID 95875654) is 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol is CCOc1ccc(CN2CCN(c3cc(C)nc(NC)n3)C[C@@H]2CCO)cc1.
What is the InChIKey of 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol?
The InChIKey is NNTHBAUFWLKRCO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-4-28-19-7-5-17(6-8-19)14-25-10-11-26(15-18(25)9-12-27)20-13-16(2)23-21(22-3)24-20/h5-8,13,18,27H,4,9-12,14-15H2,1-3H3,(H,22,23,24)/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol?
2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol has a molecular weight of 385.51 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol is sourced from PubChem (CID 95875654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).