2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide

C21H24ClN5O2 — CID 122308453

IUPAC2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
SMILESCc1nc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C21H24ClN5O2/c1-15-25-18(14-19(26-15)27-12-4-5-13-27)23-10-11-24-20(28)21(2,3)29-17-8-6-16(22)7-9-17/h4-9,12-14H,10-11H2,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyITASAYQRPLPDHF-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.61
Rot. Bonds8

About 2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide

2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide (PubChem CID 122308453) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
PubChem CID122308453
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
SMILESCc1nc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C21H24ClN5O2/c1-15-25-18(14-19(26-15)27-12-4-5-13-27)23-10-11-24-20(28)21(2,3)29-17-8-6-16(22)7-9-17/h4-9,12-14H,10-11H2,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyITASAYQRPLPDHF-UHFFFAOYSA-N
XLogP3.61
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.61
H-Bond Donors ≤ 52
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
1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308789
1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308543
2-(4-chlorophenoxy)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 121074526
N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclobutanecarboxamide
CID 122308607
1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308482
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122308600
N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide
CID 71800001
2-(4-chlorophenoxy)-N-(6-hydroxyhexyl)-2-methylpropanamide
CID 103919455
2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 122308603
3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308613
3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid
CID 43092383

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide (CID 122308453) is 2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide is Cc1nc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc(-n2cccc2)n1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide?
The InChIKey is ITASAYQRPLPDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-15-25-18(14-19(26-15)27-12-4-5-13-27)23-10-11-24-20(28)21(2,3)29-17-8-6-16(22)7-9-17/h4-9,12-14H,10-11H2,1-3H3,(H,24,28)(H,23,25,26).
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide?
2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide has a molecular weight of 413.91 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide is sourced from PubChem (CID 122308453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).