N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide

C22H25N5O2 — CID 122324616

IUPACN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide
SMILESCCNc1cc(C)nc(NCCNC(=O)c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C22H25N5O2/c1-3-23-20-15-16(2)26-22(27-20)25-14-13-24-21(28)17-9-11-19(12-10-17)29-18-7-5-4-6-8-18/h4-12,15H,3,13-14H2,1-2H3,(H,24,28)(H2,23,25,26,27)
InChIKeyVWWSXZQBNZXXAM-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.85
Rot. Bonds9

About N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide

N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide (PubChem CID 122324616) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide
PubChem CID122324616
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide
SMILESCCNc1cc(C)nc(NCCNC(=O)c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C22H25N5O2/c1-3-23-20-15-16(2)26-22(27-20)25-14-13-24-21(28)17-9-11-19(12-10-17)29-18-7-5-4-6-8-18/h4-12,15H,3,13-14H2,1-2H3,(H,24,28)(H2,23,25,26,27)
InChIKeyVWWSXZQBNZXXAM-UHFFFAOYSA-N
XLogP3.85
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.85
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

N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethoxy)benzamide
CID 122324631
4-ethyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 70703936
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluorobenzamide
CID 56699080
4-acetyl-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide
CID 122325518
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,4-dimethoxybenzamide
CID 70702932
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 122324645
4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide
CID 122325605
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075061
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide
CID 70702840
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 122324634
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-phenylbutanamide
CID 122324495
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122324641

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide?
The IUPAC name of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide (CID 122324616) is N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide.
What is the SMILES notation for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide?
The canonical SMILES for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide is CCNc1cc(C)nc(NCCNC(=O)c2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide?
The InChIKey is VWWSXZQBNZXXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-3-23-20-15-16(2)26-22(27-20)25-14-13-24-21(28)17-9-11-19(12-10-17)29-18-7-5-4-6-8-18/h4-12,15H,3,13-14H2,1-2H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide?
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide has a molecular weight of 391.48 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-phenoxybenzamide is sourced from PubChem (CID 122324616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).