N-[2-(4-chlorophenyl)ethyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide

C22H23ClN4O — CID 109261403

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide
SMILESCC(C)c1ccccc1Nc1ncc(C(=O)NCCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H23ClN4O/c1-15(2)19-5-3-4-6-20(19)27-22-25-13-17(14-26-22)21(28)24-12-11-16-7-9-18(23)10-8-16/h3-10,13-15H,11-12H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyDHUHQVCCDOFFJS-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.97
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide

N-[2-(4-chlorophenyl)ethyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide (PubChem CID 109261403) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide
PubChem CID109261403
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide
SMILESCC(C)c1ccccc1Nc1ncc(C(=O)NCCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H23ClN4O/c1-15(2)19-5-3-4-6-20(19)27-22-25-13-17(14-26-22)21(28)24-12-11-16-7-9-18(23)10-8-16/h3-10,13-15H,11-12H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyDHUHQVCCDOFFJS-UHFFFAOYSA-N
XLogP4.97
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloroanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-5-carboxamide
CID 109261408
N-(3-phenylpropyl)-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109262614
N-[2-(4-chlorophenyl)ethyl]-2-(2-ethylanilino)pyrimidine-5-carboxamide
CID 109261399
N-[(4-methylphenyl)methyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109256139
N-[(2-fluorophenyl)methyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109256936
2-(2-fluoroanilino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 109259439
N-[2-(4-chlorophenyl)ethyl]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255694
N-(3-chlorophenyl)-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109267863
2-(2-chloroanilino)-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109267813
2-(4-chloro-2-methylanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
CID 109260068
N-[2-(3-chlorophenyl)ethyl]-2-(2-ethylanilino)pyrimidine-5-carboxamide
CID 109264764
N-[2-(4-chlorophenyl)ethyl]-2-[(2-fluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257024

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide (CID 109261403) is N-[2-(4-chlorophenyl)ethyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide is CC(C)c1ccccc1Nc1ncc(C(=O)NCCc2ccc(Cl)cc2)cn1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is DHUHQVCCDOFFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-15(2)19-5-3-4-6-20(19)27-22-25-13-17(14-26-22)21(28)24-12-11-16-7-9-18(23)10-8-16/h3-10,13-15H,11-12H2,1-2H3,(H,24,28)(H,25,26,27).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 394.91 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109261403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).