(2R,3R)-2,3-dihydroxybutanedioic acid;1-methylsulfanyl-3-[[3-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]phenyl]methyl]urea

C23H31N5O8S — CID 161222548

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;1-methylsulfanyl-3-[[3-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]phenyl]methyl]urea
SMILESCSNC(=O)NCc1cccc(CCc2cnc(N3CCOCC3)nc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C19H25N5O2S.C4H6O6/c1-27-23-19(25)22-12-16-4-2-3-15(11-16)5-6-17-13-20-18(21-14-17)24-7-9-26-10-8-24;5-1(3(7)8)2(6)4(9)10/h2-4,11,13-14H,5-10,12H2,1H3,(H2,22,23,25);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyVADIZWJESWFKTM-LREBCSMRSA-N
MW537.60 g/mol
LogP0.05
Rot. Bonds10

About (2R,3R)-2,3-dihydroxybutanedioic acid;1-methylsulfanyl-3-[[3-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]phenyl]methyl]urea

(2R,3R)-2,3-dihydroxybutanedioic acid;1-methylsulfanyl-3-[[3-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]phenyl]methyl]urea (PubChem CID 161222548) has the molecular formula C23H31N5O8S and a molecular weight of 537.60 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;1-methylsulfanyl-3-[[3-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]phenyl]methyl]urea.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;1-methylsulfanyl-3-[[3-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]phenyl]methyl]urea
PubChem CID161222548
Molecular FormulaC23H31N5O8S
Molecular Weight537.60 g/mol
Exact Mass537.19
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;1-methylsulfanyl-3-[[3-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]phenyl]methyl]urea
SMILESCSNC(=O)NCc1cccc(CCc2cnc(N3CCOCC3)nc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C19H25N5O2S.C4H6O6/c1-27-23-19(25)22-12-16-4-2-3-15(11-16)5-6-17-13-20-18(21-14-17)24-7-9-26-10-8-24;5-1(3(7)8)2(6)4(9)10/h2-4,11,13-14H,5-10,12H2,1H3,(H2,22,23,25);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyVADIZWJESWFKTM-LREBCSMRSA-N
XLogP0.05
TPSA194.44 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 50.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;1-methylsulfanyl-3-[[3-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]phenyl]methyl]urea?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;1-methylsulfanyl-3-[[3-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]phenyl]methyl]urea (CID 161222548) is (2R,3R)-2,3-dihydroxybutanedioic acid;1-methylsulfanyl-3-[[3-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]phenyl]methyl]urea.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;1-methylsulfanyl-3-[[3-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]phenyl]methyl]urea?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;1-methylsulfanyl-3-[[3-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]phenyl]methyl]urea is CSNC(=O)NCc1cccc(CCc2cnc(N3CCOCC3)nc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;1-methylsulfanyl-3-[[3-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]phenyl]methyl]urea?
The InChIKey is VADIZWJESWFKTM-LREBCSMRSA-N. The full InChI is InChI=1S/C19H25N5O2S.C4H6O6/c1-27-23-19(25)22-12-16-4-2-3-15(11-16)5-6-17-13-20-18(21-14-17)24-7-9-26-10-8-24;5-1(3(7)8)2(6)4(9)10/h2-4,11,13-14H,5-10,12H2,1H3,(H2,22,23,25);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;1-methylsulfanyl-3-[[3-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]phenyl]methyl]urea?
(2R,3R)-2,3-dihydroxybutanedioic acid;1-methylsulfanyl-3-[[3-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]phenyl]methyl]urea has a molecular weight of 537.60 g/mol, XLogP of 0.05, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;1-methylsulfanyl-3-[[3-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethyl]phenyl]methyl]urea is sourced from PubChem (CID 161222548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).