6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid

C29H37N5O3 — CID 46229831

IUPAC6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)O)n3)CC2(C)C)cc1
InChIInChI=1S/C29H37N5O3/c1-19-8-9-20(28(2,3)4)16-23(19)30-25-17-24(26(35)36)31-27(32-25)33-14-15-34(29(5,6)18-33)21-10-12-22(37-7)13-11-21/h8-13,16-17H,14-15,18H2,1-7H3,(H,35,36)(H,30,31,32)
InChIKeyUGFHZPHSGXLTLN-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.64
Rot. Bonds6

About 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid

6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 46229831) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID46229831
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)O)n3)CC2(C)C)cc1
InChIInChI=1S/C29H37N5O3/c1-19-8-9-20(28(2,3)4)16-23(19)30-25-17-24(26(35)36)31-27(32-25)33-14-15-34(29(5,6)18-33)21-10-12-22(37-7)13-11-21/h8-13,16-17H,14-15,18H2,1-7H3,(H,35,36)(H,30,31,32)
InChIKeyUGFHZPHSGXLTLN-UHFFFAOYSA-N
XLogP5.64
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(5-tert-butyl-2-methylphenyl)-6-[2-(dimethylamino)ethoxy]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
CID 25024968
6-N-(5-tert-butyl-2-methylphenyl)-4-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-N-methylpyrimidine-4,6-diamine
CID 25025158
[6-(5-Tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol
CID 46216736
2-[6-(5-Tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid
CID 46229867
Methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate
CID 46229868
6-(5-tert-butyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxamide
CID 46229900
6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 46229901
N-(5-tert-butyl-2-methylphenyl)-6-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
CID 46229902
6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide
CID 46229899
4-[6-(5-Tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]oxy-2-methylbutan-2-ol
CID 46229972
4-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4,6-diamine
CID 46229974
N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methoxypyrimidin-4-amine
CID 59443337

Frequently Asked Questions

What is the IUPAC name of 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid (CID 46229831) is 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)O)n3)CC2(C)C)cc1.
What is the InChIKey of 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is UGFHZPHSGXLTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-19-8-9-20(28(2,3)4)16-23(19)30-25-17-24(26(35)36)31-27(32-25)33-14-15-34(29(5,6)18-33)21-10-12-22(37-7)13-11-21/h8-13,16-17H,14-15,18H2,1-7H3,(H,35,36)(H,30,31,32).
What are the key properties of 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid?
6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 503.65 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 46229831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).