1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea

C23H23ClN6O3 — CID 54596278

IUPAC1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESCOc1ccc(CNCCc2cc(OC)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)cc1
InChIInChI=1S/C23H23ClN6O3/c1-32-18-5-3-15(4-6-18)12-26-8-7-16-9-21(33-2)20(10-19(16)24)29-23(31)30-22-14-27-17(11-25)13-28-22/h3-6,9-10,13-14,26H,7-8,12H2,1-2H3,(H2,28,29,30,31)
InChIKeyDMTVUYIJUIEBRA-UHFFFAOYSA-N
MW466.93 g/mol
LogP4.00
Rot. Bonds9

About 1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea

1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea (PubChem CID 54596278) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is 1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
PubChem CID54596278
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESCOc1ccc(CNCCc2cc(OC)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)cc1
InChIInChI=1S/C23H23ClN6O3/c1-32-18-5-3-15(4-6-18)12-26-8-7-16-9-21(33-2)20(10-19(16)24)29-23(31)30-22-14-27-17(11-25)13-28-22/h3-6,9-10,13-14,26H,7-8,12H2,1-2H3,(H2,28,29,30,31)
InChIKeyDMTVUYIJUIEBRA-UHFFFAOYSA-N
XLogP4.00
TPSA121.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 129065806
1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 54596349
1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 89431978
1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyano-3-pyridinyl)urea
CID 10336896
1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 54596896
1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[2-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]ethyl]phenyl]urea;hydrochloride
CID 121281670
1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 59158566
1-(4-cyano-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]urea
CID 56675716
1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-(5-cyanopyrazin-2-yl)urea
CID 45270354
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)urea
CID 17283665
N-(2,5-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022511
N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 66530786

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The IUPAC name of 1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea (CID 54596278) is 1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea.
What is the SMILES notation for 1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The canonical SMILES for 1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea is COc1ccc(CNCCc2cc(OC)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)cc1.
What is the InChIKey of 1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The InChIKey is DMTVUYIJUIEBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-32-18-5-3-15(4-6-18)12-26-8-7-16-9-21(33-2)20(10-19(16)24)29-23(31)30-22-14-27-17(11-25)13-28-22/h3-6,9-10,13-14,26H,7-8,12H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea has a molecular weight of 466.93 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea is sourced from PubChem (CID 54596278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).