[3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid

C23H23Cl2N5O3 — CID 87652862

IUPAC[3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(CCc2cc(Nc3nc(Cl)ncc3Cl)ccc2N2CCOCC2)c1
InChIInChI=1S/C23H23Cl2N5O3/c24-19-14-26-22(25)29-21(19)27-18-6-7-20(30-8-10-33-11-9-30)16(13-18)5-4-15-2-1-3-17(12-15)28-23(31)32/h1-3,6-7,12-14,28H,4-5,8-11H2,(H,31,32)(H,26,27,29)
InChIKeyGSMMGVOYAUXGTQ-UHFFFAOYSA-N
MW488.38 g/mol
LogP5.24
Rot. Bonds7

About [3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid

[3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid (PubChem CID 87652862) has the molecular formula C23H23Cl2N5O3 and a molecular weight of 488.38 g/mol. Its IUPAC name is [3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid
PubChem CID87652862
Molecular FormulaC23H23Cl2N5O3
Molecular Weight488.38 g/mol
Exact Mass487.12
IUPAC Name[3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(CCc2cc(Nc3nc(Cl)ncc3Cl)ccc2N2CCOCC2)c1
InChIInChI=1S/C23H23Cl2N5O3/c24-19-14-26-22(25)29-21(19)27-18-6-7-20(30-8-10-33-11-9-30)16(13-18)5-4-15-2-1-3-17(12-15)28-23(31)32/h1-3,6-7,12-14,28H,4-5,8-11H2,(H,31,32)(H,26,27,29)
InChIKeyGSMMGVOYAUXGTQ-UHFFFAOYSA-N
XLogP5.24
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid?
The IUPAC name of [3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid (CID 87652862) is [3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid?
The canonical SMILES for [3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid is O=C(O)Nc1cccc(CCc2cc(Nc3nc(Cl)ncc3Cl)ccc2N2CCOCC2)c1.
What is the InChIKey of [3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid?
The InChIKey is GSMMGVOYAUXGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O3/c24-19-14-26-22(25)29-21(19)27-18-6-7-20(30-8-10-33-11-9-30)16(13-18)5-4-15-2-1-3-17(12-15)28-23(31)32/h1-3,6-7,12-14,28H,4-5,8-11H2,(H,31,32)(H,26,27,29).
What are the key properties of [3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid?
[3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid has a molecular weight of 488.38 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid is sourced from PubChem (CID 87652862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).