2-[4-(dimethylamino)anilino]-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide

C23H31N5O — CID 24965283

IUPAC2-[4-(dimethylamino)anilino]-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide
SMILESCN(C)c1ccc(Nc2nccc(C(=O)NC3CC4(C)CCC3C4(C)C)n2)cc1
InChIInChI=1S/C23H31N5O/c1-22(2)17-10-12-23(22,3)14-19(17)26-20(29)18-11-13-24-21(27-18)25-15-6-8-16(9-7-15)28(4)5/h6-9,11,13,17,19H,10,12,14H2,1-5H3,(H,26,29)(H,24,25,27)
InChIKeyAIQUVUMBQVGIGF-UHFFFAOYSA-N
MW393.54 g/mol
LogP4.23
Rot. Bonds5

About 2-[4-(dimethylamino)anilino]-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide

2-[4-(dimethylamino)anilino]-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide (PubChem CID 24965283) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-[4-(dimethylamino)anilino]-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)anilino]-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide
PubChem CID24965283
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name2-[4-(dimethylamino)anilino]-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide
SMILESCN(C)c1ccc(Nc2nccc(C(=O)NC3CC4(C)CCC3C4(C)C)n2)cc1
InChIInChI=1S/C23H31N5O/c1-22(2)17-10-12-23(22,3)14-19(17)26-20(29)18-11-13-24-21(27-18)25-15-6-8-16(9-7-15)28(4)5/h6-9,11,13,17,19H,10,12,14H2,1-5H3,(H,26,29)(H,24,25,27)
InChIKeyAIQUVUMBQVGIGF-UHFFFAOYSA-N
XLogP4.23
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.23
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

2-(3-methoxyanilino)-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide
CID 68960796
N-cyclopentyl-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109298177
2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109314145
N-cyclopropyl-2-[4-(diethylamino)anilino]pyrimidine-4-carboxamide
CID 109295866
N-(2-tert-butylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109316369
N-(3-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109317094
2-(4-acetamidoanilino)-N-cyclopropylpyrimidine-4-carboxamide
CID 109295859
2-(4-acetamidoanilino)-N-cyclohexylpyrimidine-4-carboxamide
CID 109298906
[2-[4-(dimethylamino)anilino]pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109312617
N-cyclohexyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109298869
[2-[4-(dimethylamino)anilino]pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302642
2-(2-chloroanilino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109316733

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)anilino]-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(dimethylamino)anilino]-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide (CID 24965283) is 2-[4-(dimethylamino)anilino]-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(dimethylamino)anilino]-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(dimethylamino)anilino]-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide is CN(C)c1ccc(Nc2nccc(C(=O)NC3CC4(C)CCC3C4(C)C)n2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)anilino]-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide?
The InChIKey is AIQUVUMBQVGIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-22(2)17-10-12-23(22,3)14-19(17)26-20(29)18-11-13-24-21(27-18)25-15-6-8-16(9-7-15)28(4)5/h6-9,11,13,17,19H,10,12,14H2,1-5H3,(H,26,29)(H,24,25,27).
What are the key properties of 2-[4-(dimethylamino)anilino]-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide?
2-[4-(dimethylamino)anilino]-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide has a molecular weight of 393.54 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)anilino]-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 24965283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).