N-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide

C22H23ClN4O — CID 109311710

IUPACN-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide
SMILESCc1cc(Cl)ccc1Nc1nccc(C(=O)N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C22H23ClN4O/c1-15(2)27(14-17-7-5-4-6-8-17)21(28)20-11-12-24-22(26-20)25-19-10-9-18(23)13-16(19)3/h4-13,15H,14H2,1-3H3,(H,24,25,26)
InChIKeyDOUWOYDYBWNBLN-UHFFFAOYSA-N
MW394.91 g/mol
LogP5.23
Rot. Bonds6

About N-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide

N-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 109311710) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is N-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide
PubChem CID109311710
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC NameN-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide
SMILESCc1cc(Cl)ccc1Nc1nccc(C(=O)N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C22H23ClN4O/c1-15(2)27(14-17-7-5-4-6-8-17)21(28)20-11-12-24-22(26-20)25-19-10-9-18(23)13-16(19)3/h4-13,15H,14H2,1-3H3,(H,24,25,26)
InChIKeyDOUWOYDYBWNBLN-UHFFFAOYSA-N
XLogP5.23
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.91
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(5-chloro-2-methylanilino)-N-ethylpyrimidine-4-carboxamide
CID 109306840
2-(4-chloro-2-methylanilino)-N,N-dipropylpyrimidine-4-carboxamide
CID 109313013
N-benzyl-2-[(4-methylphenyl)methylamino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109304481
2-(4-chloro-2-methylanilino)-N-propylpyrimidine-4-carboxamide
CID 109295042
N-benzyl-2-(3-cyanoanilino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109311728
2-(4-chloro-2-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312123
N-benzyl-2-[3-(dimethylamino)propylamino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109301738
2-(4-chloro-2-methylanilino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315331
N-benzyl-2-(4-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide
CID 109256687
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide
CID 109306658
N-(4-chloro-2-methylphenyl)-2-(2-ethylanilino)pyrimidine-4-carboxamide
CID 109315533
N-benzyl-N-propan-2-ylpyridine-2-carboxamide
CID 42778097

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide (CID 109311710) is N-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide is Cc1cc(Cl)ccc1Nc1nccc(C(=O)N(Cc2ccccc2)C(C)C)n1.
What is the InChIKey of N-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is DOUWOYDYBWNBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-15(2)27(14-17-7-5-4-6-8-17)21(28)20-11-12-24-22(26-20)25-19-10-9-18(23)13-16(19)3/h4-13,15H,14H2,1-3H3,(H,24,25,26).
What are the key properties of N-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide?
N-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 394.91 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 109311710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).