N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide

C26H28N4O — CID 98640266

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide
SMILESCc1ccc(N(C)c2nc(-c3ccccc3)ncc2C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C26H28N4O/c1-17-8-12-21(13-9-17)30(2)25-22(16-27-24(29-25)19-6-4-3-5-7-19)26(31)28-23-15-18-10-11-20(23)14-18/h3-9,12-13,16,18,20,23H,10-11,14-15H2,1-2H3,(H,28,31)/t18-,20-,23-/m0/s1
InChIKeyMCTXKWFYGQYTJN-LEDOBFOHSA-N
MW412.54 g/mol
LogP5.14
Rot. Bonds5

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide (PubChem CID 98640266) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide
PubChem CID98640266
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide
SMILESCc1ccc(N(C)c2nc(-c3ccccc3)ncc2C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C26H28N4O/c1-17-8-12-21(13-9-17)30(2)25-22(16-27-24(29-25)19-6-4-3-5-7-19)26(31)28-23-15-18-10-11-20(23)14-18/h3-9,12-13,16,18,20,23H,10-11,14-15H2,1-2H3,(H,28,31)/t18-,20-,23-/m0/s1
InChIKeyMCTXKWFYGQYTJN-LEDOBFOHSA-N
XLogP5.14
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide with MolForge

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Related Compounds

4-(N,4-dimethylanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-5-carboxamide
CID 42882431
4-(N,4-dimethylanilino)-N-(3,4-dimethylphenyl)-2-phenylpyrimidine-5-carboxamide
CID 46111496
N-(cyclopropylmethyl)-4-(N-methylanilino)-2-(3-methylphenyl)pyrimidine-5-carboxamide
CID 42670889
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-methylbenzamide
CID 958830
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977
N-[(1S,2R)-2-bicyclo[2.2.1]heptanyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide
CID 91040243
N-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 42880858
4-[benzenesulfonyl(methyl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 23229827
N-cyclopropyl-4-(dimethylamino)-2-(3-methylphenyl)pyrimidine-5-carboxamide
CID 42670807
N-(cyclopropylmethyl)-4-(N-ethyl-3-methylanilino)-2-phenylpyrimidine-5-carboxamide
CID 42822223
N-(2-bicyclo[2.2.1]heptanyl)-4-chloro-6-methylpyridine-3-carboxamide
CID 81232589

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide (CID 98640266) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide is Cc1ccc(N(C)c2nc(-c3ccccc3)ncc2C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide?
The InChIKey is MCTXKWFYGQYTJN-LEDOBFOHSA-N. The full InChI is InChI=1S/C26H28N4O/c1-17-8-12-21(13-9-17)30(2)25-22(16-27-24(29-25)19-6-4-3-5-7-19)26(31)28-23-15-18-10-11-20(23)14-18/h3-9,12-13,16,18,20,23H,10-11,14-15H2,1-2H3,(H,28,31)/t18-,20-,23-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(N,4-dimethylanilino)-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 98640266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).