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

C33H47N7O2 — CID 46229900

IUPAC6-(5-tert-butyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxamide
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)NCCN(C)C)n3)CC2(C)C)cc1
InChIInChI=1S/C33H47N7O2/c1-23-10-11-24(32(2,3)4)20-27(23)35-29-21-28(30(41)34-16-17-38(7)8)36-31(37-29)39-18-19-40(33(5,6)22-39)25-12-14-26(42-9)15-13-25/h10-15,20-21H,16-19,22H2,1-9H3,(H,34,41)(H,35,36,37)
InChIKeyIWIJWEFHJVJCTE-UHFFFAOYSA-N
MW573.79 g/mol
LogP5.23
Rot. Bonds9

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

6-(5-tert-butyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxamide (PubChem CID 46229900) has the molecular formula C33H47N7O2 and a molecular weight of 573.79 g/mol. Its IUPAC name is 6-(5-tert-butyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(5-tert-butyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxamide
PubChem CID46229900
Molecular FormulaC33H47N7O2
Molecular Weight573.79 g/mol
Exact Mass573.38
IUPAC Name6-(5-tert-butyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxamide
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)NCCN(C)C)n3)CC2(C)C)cc1
InChIInChI=1S/C33H47N7O2/c1-23-10-11-24(32(2,3)4)20-27(23)35-29-21-28(30(41)34-16-17-38(7)8)36-31(37-29)39-18-19-40(33(5,6)22-39)25-12-14-26(42-9)15-13-25/h10-15,20-21H,16-19,22H2,1-9H3,(H,34,41)(H,35,36,37)
InChIKeyIWIJWEFHJVJCTE-UHFFFAOYSA-N
XLogP5.23
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.79
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-tert-butyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(5-tert-butyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxamide (CID 46229900) is 6-(5-tert-butyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(5-tert-butyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(5-tert-butyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxamide is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)NCCN(C)C)n3)CC2(C)C)cc1.
What is the InChIKey of 6-(5-tert-butyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is IWIJWEFHJVJCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O2/c1-23-10-11-24(32(2,3)4)20-27(23)35-29-21-28(30(41)34-16-17-38(7)8)36-31(37-29)39-18-19-40(33(5,6)22-39)25-12-14-26(42-9)15-13-25/h10-15,20-21H,16-19,22H2,1-9H3,(H,34,41)(H,35,36,37).
What are the key properties of 6-(5-tert-butyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxamide?
6-(5-tert-butyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 573.79 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-tert-butyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 46229900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).