N-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide

C23H27N5O — CID 109357788

IUPACN-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
SMILESCN(C)c1ccc(Nc2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)ncn2)cc1
InChIInChI=1S/C23H27N5O/c1-23(2,3)16-6-8-18(9-7-16)27-22(29)20-14-21(25-15-24-20)26-17-10-12-19(13-11-17)28(4)5/h6-15H,1-5H3,(H,27,29)(H,24,25,26)
InChIKeyXVAZOOATKNAHET-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.84
Rot. Bonds5

About N-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide

N-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide (PubChem CID 109357788) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
PubChem CID109357788
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC NameN-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
SMILESCN(C)c1ccc(Nc2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)ncn2)cc1
InChIInChI=1S/C23H27N5O/c1-23(2,3)16-6-8-18(9-7-16)27-22(29)20-14-21(25-15-24-20)26-17-10-12-19(13-11-17)28(4)5/h6-15H,1-5H3,(H,27,29)(H,24,25,26)
InChIKeyXVAZOOATKNAHET-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-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109359568
6-[4-(dimethylamino)anilino]-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356981
N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109358564
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109359576
6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid
CID 82306129
N-(4-tert-butylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide
CID 109357781
6-[4-(dimethylamino)anilino]-N-(2-methoxyphenyl)pyrimidine-4-carboxamide
CID 109358760
6-(butylamino)-N-(4-tert-butylphenyl)pyrimidine-4-carboxamide
CID 109339917
6-(cyclohexylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109341935
6-[4-(dimethylamino)anilino]-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109354367
N-tert-butyl-6-[4-(diethylamino)anilino]pyrimidine-4-carboxamide
CID 109353919
N-(4-tert-butylphenyl)-6-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109343201

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide (CID 109357788) is N-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide is CN(C)c1ccc(Nc2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)ncn2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
The InChIKey is XVAZOOATKNAHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-23(2,3)16-6-8-18(9-7-16)27-22(29)20-14-21(25-15-24-20)26-17-10-12-19(13-11-17)28(4)5/h6-15H,1-5H3,(H,27,29)(H,24,25,26).
What are the key properties of N-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
N-(4-tert-butylphenyl)-6-[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-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109357788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).