2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol

C18H23N5O2S — CID 143504256

IUPAC2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol
SMILES[H]/N=C(\CO)c1cc(-c2nc(CSC)cc(N3CCOCC3)n2)ccc1N
InChIInChI=1S/C18H23N5O2S/c1-26-11-13-9-17(23-4-6-25-7-5-23)22-18(21-13)12-2-3-15(19)14(8-12)16(20)10-24/h2-3,8-9,20,24H,4-7,10-11,19H2,1H3/b20-16+
InChIKeyNEBDFURSQSGWAR-CAPFRKAQSA-N
MW373.48 g/mol
LogP1.79
Rot. Bonds6

About 2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol

2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol (PubChem CID 143504256) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol.

Molecular Properties

Compound Name2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol
PubChem CID143504256
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol
SMILES[H]/N=C(\CO)c1cc(-c2nc(CSC)cc(N3CCOCC3)n2)ccc1N
InChIInChI=1S/C18H23N5O2S/c1-26-11-13-9-17(23-4-6-25-7-5-23)22-18(21-13)12-2-3-15(19)14(8-12)16(20)10-24/h2-3,8-9,20,24H,4-7,10-11,19H2,1H3/b20-16+
InChIKeyNEBDFURSQSGWAR-CAPFRKAQSA-N
XLogP1.79
TPSA108.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol?
The IUPAC name of 2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol (CID 143504256) is 2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol.
What is the SMILES notation for 2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol?
The canonical SMILES for 2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol is [H]/N=C(\CO)c1cc(-c2nc(CSC)cc(N3CCOCC3)n2)ccc1N.
What is the InChIKey of 2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol?
The InChIKey is NEBDFURSQSGWAR-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-26-11-13-9-17(23-4-6-25-7-5-23)22-18(21-13)12-2-3-15(19)14(8-12)16(20)10-24/h2-3,8-9,20,24H,4-7,10-11,19H2,1H3/b20-16+.
What are the key properties of 2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol?
2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol has a molecular weight of 373.48 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol is sourced from PubChem (CID 143504256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).