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

C17H17ClN6O3 — CID 129065806

IUPAC1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESCOc1cc(CCNCC=O)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIInChI=1S/C17H17ClN6O3/c1-27-15-6-11(2-3-20-4-5-25)13(18)7-14(15)23-17(26)24-16-10-21-12(8-19)9-22-16/h5-7,9-10,20H,2-4H2,1H3,(H2,22,23,24,26)
InChIKeyBCHZBXZRHMPCLC-UHFFFAOYSA-N
MW388.82 g/mol
LogP1.99
Rot. Bonds8

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

1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea (PubChem CID 129065806) has the molecular formula C17H17ClN6O3 and a molecular weight of 388.82 g/mol. Its IUPAC name is 1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
PubChem CID129065806
Molecular FormulaC17H17ClN6O3
Molecular Weight388.82 g/mol
Exact Mass388.11
IUPAC Name1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESCOc1cc(CCNCC=O)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIInChI=1S/C17H17ClN6O3/c1-27-15-6-11(2-3-20-4-5-25)13(18)7-14(15)23-17(26)24-16-10-21-12(8-19)9-22-16/h5-7,9-10,20H,2-4H2,1H3,(H2,22,23,24,26)
InChIKeyBCHZBXZRHMPCLC-UHFFFAOYSA-N
XLogP1.99
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 54596278
1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 89431978
1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 54596349
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-2,4-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-4-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 23646821
1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-(5-cyanopyrazin-2-yl)urea
CID 45270354
2-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]acetaldehyde
CID 115223198
methyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate
CID 130936538
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde
CID 115223282

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The IUPAC name of 1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea (CID 129065806) is 1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea.
What is the SMILES notation for 1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The canonical SMILES for 1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea is COc1cc(CCNCC=O)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1.
What is the InChIKey of 1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The InChIKey is BCHZBXZRHMPCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O3/c1-27-15-6-11(2-3-20-4-5-25)13(18)7-14(15)23-17(26)24-16-10-21-12(8-19)9-22-16/h5-7,9-10,20H,2-4H2,1H3,(H2,22,23,24,26).
What are the key properties of 1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea has a molecular weight of 388.82 g/mol, XLogP of 1.99, 8 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-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea is sourced from PubChem (CID 129065806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).