1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea

C18H19ClN6O2 — CID 71800083

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C18H19ClN6O2/c1-27-15-5-4-13(19)10-14(15)24-18(26)21-7-6-20-16-11-17(23-12-22-16)25-8-2-3-9-25/h2-5,8-12H,6-7H2,1H3,(H,20,22,23)(H2,21,24,26)
InChIKeyYSAOWGOAZIRRMF-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.16
Rot. Bonds7

About 1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea

1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea (PubChem CID 71800083) has the molecular formula C18H19ClN6O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
PubChem CID71800083
Molecular FormulaC18H19ClN6O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C18H19ClN6O2/c1-27-15-5-4-13(19)10-14(15)24-18(26)21-7-6-20-16-11-17(23-12-22-16)25-8-2-3-9-25/h2-5,8-12H,6-7H2,1H3,(H,20,22,23)(H2,21,24,26)
InChIKeyYSAOWGOAZIRRMF-UHFFFAOYSA-N
XLogP3.16
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 71799987
N-(5-chloro-2-methoxyphenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122341864
1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315410
1-(5-chloro-2-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 122292997
1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea
CID 108864649
3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308024
N-(5-chloro-2-methoxyphenyl)-6-(pentylamino)pyrimidine-4-carboxamide
CID 109354452
4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308022
5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308308
1-(5-chloro-2-methoxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]urea
CID 108875470
2-(2-chloro-6-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122308294
2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308110

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea (CID 71800083) is 1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea is COc1ccc(Cl)cc1NC(=O)NCCNc1cc(-n2cccc2)ncn1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The InChIKey is YSAOWGOAZIRRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2/c1-27-15-5-4-13(19)10-14(15)24-18(26)21-7-6-20-16-11-17(23-12-22-16)25-8-2-3-9-25/h2-5,8-12H,6-7H2,1H3,(H,20,22,23)(H2,21,24,26).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea has a molecular weight of 386.84 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea is sourced from PubChem (CID 71800083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).