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

C20H22ClN5O2 — CID 71799987

IUPAC2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C20H22ClN5O2/c1-20(2,28-16-7-5-15(21)6-8-16)19(27)23-10-9-22-17-13-18(25-14-24-17)26-11-3-4-12-26/h3-8,11-14H,9-10H2,1-2H3,(H,23,27)(H,22,24,25)
InChIKeyBHCVVSSFRYLVRC-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.31
Rot. Bonds8

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

2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide (PubChem CID 71799987) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
PubChem CID71799987
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C20H22ClN5O2/c1-20(2,28-16-7-5-15(21)6-8-16)19(27)23-10-9-22-17-13-18(25-14-24-17)26-11-3-4-12-26/h3-8,11-14H,9-10H2,1-2H3,(H,23,27)(H,22,24,25)
InChIKeyBHCVVSSFRYLVRC-UHFFFAOYSA-N
XLogP3.31
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.31
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-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 122308453
1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 71800083
4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308022
2-(4-chlorophenoxy)-N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-2-methylpropanamide
CID 121073849
3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308024
2-(2-chloro-6-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122308294
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide
CID 122308040
5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308308
3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid
CID 43092383
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopentanecarboxamide
CID 71799969
2-(4-chlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 1107035
(E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122308286

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide (CID 71799987) is 2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCNc1cc(-n2cccc2)ncn1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide?
The InChIKey is BHCVVSSFRYLVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-20(2,28-16-7-5-15(21)6-8-16)19(27)23-10-9-22-17-13-18(25-14-24-17)26-11-3-4-12-26/h3-8,11-14H,9-10H2,1-2H3,(H,23,27)(H,22,24,25).
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide?
2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide has a molecular weight of 399.88 g/mol, XLogP of 3.31, 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-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide is sourced from PubChem (CID 71799987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).