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

C18H22F2N6O — CID 122294845

IUPAC1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)Nc2c(F)cccc2F)n1
InChIInChI=1S/C18H22F2N6O/c1-12-11-15(26-9-2-3-10-26)24-17(23-12)21-7-8-22-18(27)25-16-13(19)5-4-6-14(16)20/h4-6,11H,2-3,7-10H2,1H3,(H,21,23,24)(H2,22,25,27)
InChIKeyQICUXTRIIUUYKI-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.90
Rot. Bonds6

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

1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea (PubChem CID 122294845) has the molecular formula C18H22F2N6O and a molecular weight of 376.41 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
PubChem CID122294845
Molecular FormulaC18H22F2N6O
Molecular Weight376.41 g/mol
Exact Mass376.18
IUPAC Name1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)Nc2c(F)cccc2F)n1
InChIInChI=1S/C18H22F2N6O/c1-12-11-15(26-9-2-3-10-26)24-17(23-12)21-7-8-22-18(27)25-16-13(19)5-4-6-14(16)20/h4-6,11H,2-3,7-10H2,1H3,(H,21,23,24)(H2,22,25,27)
InChIKeyQICUXTRIIUUYKI-UHFFFAOYSA-N
XLogP2.90
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.90
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-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 122294332
3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075153
1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea
CID 122295083
1-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea
CID 122294570
2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075195
1-(2,4-dimethylphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075665
3,4-difluoro-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122294334
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]naphthalene-1-carboxamide
CID 121075164
1-(3,5-dimethoxyphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075650
2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide
CID 122294488
4-acetyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295005
2-(2-chloro-6-fluorophenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]acetamide
CID 122295266

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea (CID 122294845) is 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea is Cc1cc(N2CCCC2)nc(NCCNC(=O)Nc2c(F)cccc2F)n1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea?
The InChIKey is QICUXTRIIUUYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N6O/c1-12-11-15(26-9-2-3-10-26)24-17(23-12)21-7-8-22-18(27)25-16-13(19)5-4-6-14(16)20/h4-6,11H,2-3,7-10H2,1H3,(H,21,23,24)(H2,22,25,27).
What are the key properties of 1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea?
1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea has a molecular weight of 376.41 g/mol, XLogP of 2.90, 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-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea is sourced from PubChem (CID 122294845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).