6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide

C30H40N6O2 — CID 46229899

IUPAC6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(Nc2cc(C(C)(C)C)ccc2C)nc(N2CCN(c3ccc(OC)cc3)C(C)(C)C2)n1
InChIInChI=1S/C30H40N6O2/c1-20-9-10-21(29(2,3)4)17-24(20)32-26-18-25(27(37)31-7)33-28(34-26)35-15-16-36(30(5,6)19-35)22-11-13-23(38-8)14-12-22/h9-14,17-18H,15-16,19H2,1-8H3,(H,31,37)(H,32,33,34)
InChIKeyJJULHJZMROVZKD-UHFFFAOYSA-N
MW516.69 g/mol
LogP5.30
Rot. Bonds6

About 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide

6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide (PubChem CID 46229899) has the molecular formula C30H40N6O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide
PubChem CID46229899
Molecular FormulaC30H40N6O2
Molecular Weight516.69 g/mol
Exact Mass516.32
IUPAC Name6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(Nc2cc(C(C)(C)C)ccc2C)nc(N2CCN(c3ccc(OC)cc3)C(C)(C)C2)n1
InChIInChI=1S/C30H40N6O2/c1-20-9-10-21(29(2,3)4)17-24(20)32-26-18-25(27(37)31-7)33-28(34-26)35-15-16-36(30(5,6)19-35)22-11-13-23(38-8)14-12-22/h9-14,17-18H,15-16,19H2,1-8H3,(H,31,37)(H,32,33,34)
InChIKeyJJULHJZMROVZKD-UHFFFAOYSA-N
XLogP5.30
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 55.30
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

(2S)-3-cyclohexyl-2-({4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl}formamido)-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide
CID 23648340
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
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
CID 46229738
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine
CID 46229829
6-(5-Tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid
CID 46229831
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

Frequently Asked Questions

What is the IUPAC name of 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide (CID 46229899) is 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide is CNC(=O)c1cc(Nc2cc(C(C)(C)C)ccc2C)nc(N2CCN(c3ccc(OC)cc3)C(C)(C)C2)n1.
What is the InChIKey of 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is JJULHJZMROVZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O2/c1-20-9-10-21(29(2,3)4)17-24(20)32-26-18-25(27(37)31-7)33-28(34-26)35-15-16-36(30(5,6)19-35)22-11-13-23(38-8)14-12-22/h9-14,17-18H,15-16,19H2,1-8H3,(H,31,37)(H,32,33,34).
What are the key properties of 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide?
6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 516.69 g/mol, XLogP of 5.30, 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]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 46229899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).