N-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide

C23H27N5O — CID 109316369

IUPACN-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
SMILESCN(C)c1ccc(Nc2nccc(C(=O)Nc3ccccc3C(C)(C)C)n2)cc1
InChIInChI=1S/C23H27N5O/c1-23(2,3)18-8-6-7-9-19(18)26-21(29)20-14-15-24-22(27-20)25-16-10-12-17(13-11-16)28(4)5/h6-15H,1-5H3,(H,26,29)(H,24,25,27)
InChIKeyPMSFFQKJTVKYOO-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.84
Rot. Bonds5

About N-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide

N-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide (PubChem CID 109316369) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
PubChem CID109316369
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC NameN-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
SMILESCN(C)c1ccc(Nc2nccc(C(=O)Nc3ccccc3C(C)(C)C)n2)cc1
InChIInChI=1S/C23H27N5O/c1-23(2,3)18-8-6-7-9-19(18)26-21(29)20-14-15-24-22(27-20)25-16-10-12-17(13-11-16)28(4)5/h6-15H,1-5H3,(H,26,29)(H,24,25,27)
InChIKeyPMSFFQKJTVKYOO-UHFFFAOYSA-N
XLogP4.84
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-tert-butylphenyl)-2-(4-ethoxyanilino)pyrimidine-4-carboxamide
CID 109316365
N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109317094
2-(tert-butylamino)-N-(2-tert-butylphenyl)pyrimidine-4-carboxamide
CID 109311222
2-(2-chloroanilino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109316733
2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109314145
N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide
CID 109311458
5-(2-tert-butylanilino)-N-[4-(dimethylamino)phenyl]pyrazine-2-carboxamide
CID 109292270
2-N-(2-tert-butylphenyl)-4-N-methyl-4-N-phenylpyridine-2,4-dicarboxamide
CID 109091415
N-(2-ethylphenyl)-2-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109315593
N-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109310973
N-cyclopentyl-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109298177
N-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-carboxamide
CID 109316409

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide (CID 109316369) is N-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide is CN(C)c1ccc(Nc2nccc(C(=O)Nc3ccccc3C(C)(C)C)n2)cc1.
What is the InChIKey of N-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
The InChIKey is PMSFFQKJTVKYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-23(2,3)18-8-6-7-9-19(18)26-21(29)20-14-15-24-22(27-20)25-16-10-12-17(13-11-16)28(4)5/h6-15H,1-5H3,(H,26,29)(H,24,25,27).
What are the key properties of N-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
N-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109316369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).