2-(2-hydroxy-3-morpholin-4-ylpropyl)sulfanyl-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile

C22H27N5O3S — CID 45028927

IUPAC2-(2-hydroxy-3-morpholin-4-ylpropyl)sulfanyl-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCC(O)CN2CCOCC2)nc1N1CCOCC1
InChIInChI=1S/C22H27N5O3S/c23-14-19-20(17-4-2-1-3-5-17)24-22(25-21(19)27-8-12-30-13-9-27)31-16-18(28)15-26-6-10-29-11-7-26/h1-5,18,28H,6-13,15-16H2
InChIKeyXVBPHNRNGMNJTB-UHFFFAOYSA-N
MW441.56 g/mol
LogP1.64
Rot. Bonds7

About 2-(2-hydroxy-3-morpholin-4-ylpropyl)sulfanyl-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile

2-(2-hydroxy-3-morpholin-4-ylpropyl)sulfanyl-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 45028927) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-(2-hydroxy-3-morpholin-4-ylpropyl)sulfanyl-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(2-hydroxy-3-morpholin-4-ylpropyl)sulfanyl-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile
PubChem CID45028927
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name2-(2-hydroxy-3-morpholin-4-ylpropyl)sulfanyl-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCC(O)CN2CCOCC2)nc1N1CCOCC1
InChIInChI=1S/C22H27N5O3S/c23-14-19-20(17-4-2-1-3-5-17)24-22(25-21(19)27-8-12-30-13-9-27)31-16-18(28)15-26-6-10-29-11-7-26/h1-5,18,28H,6-13,15-16H2
InChIKeyXVBPHNRNGMNJTB-UHFFFAOYSA-N
XLogP1.64
TPSA94.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-morpholin-4-ylpropyl)sulfanyl-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-(2-hydroxy-3-morpholin-4-ylpropyl)sulfanyl-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile (CID 45028927) is 2-(2-hydroxy-3-morpholin-4-ylpropyl)sulfanyl-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(2-hydroxy-3-morpholin-4-ylpropyl)sulfanyl-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-(2-hydroxy-3-morpholin-4-ylpropyl)sulfanyl-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(SCC(O)CN2CCOCC2)nc1N1CCOCC1.
What is the InChIKey of 2-(2-hydroxy-3-morpholin-4-ylpropyl)sulfanyl-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is XVBPHNRNGMNJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c23-14-19-20(17-4-2-1-3-5-17)24-22(25-21(19)27-8-12-30-13-9-27)31-16-18(28)15-26-6-10-29-11-7-26/h1-5,18,28H,6-13,15-16H2.
What are the key properties of 2-(2-hydroxy-3-morpholin-4-ylpropyl)sulfanyl-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile?
2-(2-hydroxy-3-morpholin-4-ylpropyl)sulfanyl-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 441.56 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-morpholin-4-ylpropyl)sulfanyl-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 45028927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).