1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea

C18H18F2N6O — CID 122308543

IUPAC1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCc1nc(NCCNC(=O)Nc2c(F)cccc2F)cc(-n2cccc2)n1
InChIInChI=1S/C18H18F2N6O/c1-12-23-15(11-16(24-12)26-9-2-3-10-26)21-7-8-22-18(27)25-17-13(19)5-4-6-14(17)20/h2-6,9-11H,7-8H2,1H3,(H,21,23,24)(H2,22,25,27)
InChIKeyFBLCVTOXMIBVIB-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.09
Rot. Bonds6

About 1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea

1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea (PubChem CID 122308543) has the molecular formula C18H18F2N6O and a molecular weight of 372.38 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
PubChem CID122308543
Molecular FormulaC18H18F2N6O
Molecular Weight372.38 g/mol
Exact Mass372.15
IUPAC Name1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCc1nc(NCCNC(=O)Nc2c(F)cccc2F)cc(-n2cccc2)n1
InChIInChI=1S/C18H18F2N6O/c1-12-23-15(11-16(24-12)26-9-2-3-10-26)21-7-8-22-18(27)25-17-13(19)5-4-6-14(17)20/h2-6,9-11H,7-8H2,1H3,(H,21,23,24)(H2,22,25,27)
InChIKeyFBLCVTOXMIBVIB-UHFFFAOYSA-N
XLogP3.09
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308789
1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308482
N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide
CID 71800001
3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308613
1-(2-fluorophenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50945805
2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 122308603
1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide
CID 122308655
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 121072684
N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclobutanecarboxamide
CID 122308607
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122308600
5-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
CID 122308636
2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 122308453

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea (CID 122308543) is 1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea is Cc1nc(NCCNC(=O)Nc2c(F)cccc2F)cc(-n2cccc2)n1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The InChIKey is FBLCVTOXMIBVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O/c1-12-23-15(11-16(24-12)26-9-2-3-10-26)21-7-8-22-18(27)25-17-13(19)5-4-6-14(17)20/h2-6,9-11H,7-8H2,1H3,(H,21,23,24)(H2,22,25,27).
What are the key properties of 1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea has a molecular weight of 372.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea is sourced from PubChem (CID 122308543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).