1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea

C23H23ClN6O2 — CID 89431978

IUPAC1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESCOc1cc(CCN(C)Cc2ccccc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIInChI=1S/C23H23ClN6O2/c1-30(15-16-6-4-3-5-7-16)9-8-17-10-21(32-2)20(11-19(17)24)28-23(31)29-22-14-26-18(12-25)13-27-22/h3-7,10-11,13-14H,8-9,15H2,1-2H3,(H2,27,28,29,31)
InChIKeyQSZPKWBCCVFGIL-UHFFFAOYSA-N
MW450.93 g/mol
LogP4.33
Rot. Bonds8

About 1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea

1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea (PubChem CID 89431978) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
PubChem CID89431978
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESCOc1cc(CCN(C)Cc2ccccc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIInChI=1S/C23H23ClN6O2/c1-30(15-16-6-4-3-5-7-16)9-8-17-10-21(32-2)20(11-19(17)24)28-23(31)29-22-14-26-18(12-25)13-27-22/h3-7,10-11,13-14H,8-9,15H2,1-2H3,(H2,27,28,29,31)
InChIKeyQSZPKWBCCVFGIL-UHFFFAOYSA-N
XLogP4.33
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate
CID 67468999
1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 129065806
1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 54596278
1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 54596349
4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline
CID 89431983
1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyano-3-pyridinyl)urea
CID 10336896
1-[5-chloro-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 23646821
N-[3-chloro-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide
CID 148953969
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-[3-[[(5-cyanopyrazin-2-yl)amino]methyl]phenyl]-3-phenylurea
CID 75510020
1-benzyl-3-(4-chloro-2-methoxy-5-methylphenyl)-1-methylurea
CID 108988904
1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 54596896

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea?
The IUPAC name of 1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea (CID 89431978) is 1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea.
What is the SMILES notation for 1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea?
The canonical SMILES for 1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea is COc1cc(CCN(C)Cc2ccccc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1.
What is the InChIKey of 1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea?
The InChIKey is QSZPKWBCCVFGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-30(15-16-6-4-3-5-7-16)9-8-17-10-21(32-2)20(11-19(17)24)28-23(31)29-22-14-26-18(12-25)13-27-22/h3-7,10-11,13-14H,8-9,15H2,1-2H3,(H2,27,28,29,31).
What are the key properties of 1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea?
1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea has a molecular weight of 450.93 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea is sourced from PubChem (CID 89431978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).