2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide

C21H21ClN4O2 — CID 109261471

IUPAC2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-2-28-19-9-7-18(8-10-19)26-20(27)16-13-24-21(25-14-16)23-12-11-15-3-5-17(22)6-4-15/h3-10,13-14H,2,11-12H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyJJSWCWISYPCBPV-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.44
Rot. Bonds8

About 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide

2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 109261471) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide
PubChem CID109261471
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-2-28-19-9-7-18(8-10-19)26-20(27)16-13-24-21(25-14-16)23-12-11-15-3-5-17(22)6-4-15/h3-10,13-14H,2,11-12H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyJJSWCWISYPCBPV-UHFFFAOYSA-N
XLogP4.44
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-chlorophenyl)ethylamino]-N-propylpyrimidine-5-carboxamide
CID 109246522
2-(5-chloro-2-methylanilino)-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide
CID 109269044
N-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)ethylamino]pyridine-3-carboxamide
CID 109159015
N-(4-ethoxyphenyl)-5-[2-(4-fluorophenyl)ethylamino]pyridine-2-carboxamide
CID 109192445
N-(4-chlorophenyl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide
CID 109262706
N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide
CID 109261477
N-(4-acetamidophenyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259590
2-[2-(4-chlorophenyl)ethylamino]-N-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 109261462
N-(4-acetylphenyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259588
2-N,5-N-bis(4-ethoxyphenyl)pyridine-2,5-dicarboxamide
CID 3252781
N-(4-ethoxyphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109258753
2-[2-(4-chlorophenyl)ethylamino]-N-cyclopropylpyrimidine-5-carboxamide
CID 109247312

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide (CID 109261471) is 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide is CCOc1ccc(NC(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is JJSWCWISYPCBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-2-28-19-9-7-18(8-10-19)26-20(27)16-13-24-21(25-14-16)23-12-11-15-3-5-17(22)6-4-15/h3-10,13-14H,2,11-12H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide?
2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109261471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).