3-[2-[ethyl-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione

C17H23N3O4 — CID 124907204

IUPAC3-[2-[ethyl-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCCN(CCn1c(=O)cc(C)[nH]c1=O)C[C@@H](O)c1cccc(O)c1
InChIInChI=1S/C17H23N3O4/c1-3-19(11-15(22)13-5-4-6-14(21)10-13)7-8-20-16(23)9-12(2)18-17(20)24/h4-6,9-10,15,21-22H,3,7-8,11H2,1-2H3,(H,18,24)/t15-/m1/s1
InChIKeyIOARABMGIHURQK-OAHLLOKOSA-N
MW333.39 g/mol
LogP0.61
Rot. Bonds7

About 3-[2-[ethyl-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione

3-[2-[ethyl-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 124907204) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[2-[ethyl-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[ethyl-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID124907204
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name3-[2-[ethyl-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCCN(CCn1c(=O)cc(C)[nH]c1=O)C[C@@H](O)c1cccc(O)c1
InChIInChI=1S/C17H23N3O4/c1-3-19(11-15(22)13-5-4-6-14(21)10-13)7-8-20-16(23)9-12(2)18-17(20)24/h4-6,9-10,15,21-22H,3,7-8,11H2,1-2H3,(H,18,24)/t15-/m1/s1
InChIKeyIOARABMGIHURQK-OAHLLOKOSA-N
XLogP0.61
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[ethyl-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[ethyl-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 124907204) is 3-[2-[ethyl-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[ethyl-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[ethyl-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is CCN(CCn1c(=O)cc(C)[nH]c1=O)C[C@@H](O)c1cccc(O)c1.
What is the InChIKey of 3-[2-[ethyl-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is IOARABMGIHURQK-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-3-19(11-15(22)13-5-4-6-14(21)10-13)7-8-20-16(23)9-12(2)18-17(20)24/h4-6,9-10,15,21-22H,3,7-8,11H2,1-2H3,(H,18,24)/t15-/m1/s1.
What are the key properties of 3-[2-[ethyl-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
3-[2-[ethyl-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 333.39 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[ethyl-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 124907204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).