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

C34H46N6O3 — CID 46229901

IUPAC6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)NCC4CCCO4)n3)CC2(C)C)cc1
InChIInChI=1S/C34H46N6O3/c1-23-10-11-24(33(2,3)4)19-28(23)36-30-20-29(31(41)35-21-27-9-8-18-43-27)37-32(38-30)39-16-17-40(34(5,6)22-39)25-12-14-26(42-7)15-13-25/h10-15,19-20,27H,8-9,16-18,21-22H2,1-7H3,(H,35,41)(H,36,37,38)
InChIKeyHAWNIXNRIWUSFJ-UHFFFAOYSA-N
MW586.78 g/mol
LogP5.85
Rot. Bonds8

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

6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 46229901) has the molecular formula C34H46N6O3 and a molecular weight of 586.78 g/mol. Its IUPAC name is 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
PubChem CID46229901
Molecular FormulaC34H46N6O3
Molecular Weight586.78 g/mol
Exact Mass586.36
IUPAC Name6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)NCC4CCCO4)n3)CC2(C)C)cc1
InChIInChI=1S/C34H46N6O3/c1-23-10-11-24(33(2,3)4)19-28(23)36-30-20-29(31(41)35-21-27-9-8-18-43-27)37-32(38-30)39-16-17-40(34(5,6)22-39)25-12-14-26(42-7)15-13-25/h10-15,19-20,27H,8-9,16-18,21-22H2,1-7H3,(H,35,41)(H,36,37,38)
InChIKeyHAWNIXNRIWUSFJ-UHFFFAOYSA-N
XLogP5.85
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 55.85
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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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
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
N-(cyclopropylmethyl)-2-[2-(2-methoxyphenyl)ethyl-methylamino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 148916671
N-(cyclopropylmethyl)-2-[methyl-[2-(2-phenoxyphenyl)ethyl]amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 153321112
6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-methylpyrimidine-4-carboxamide
CID 46229899
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide
CID 122190823
3-(dimethylamino)-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide
CID 122190824

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-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide (CID 46229901) is 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)NCC4CCCO4)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]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is HAWNIXNRIWUSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O3/c1-23-10-11-24(33(2,3)4)19-28(23)36-30-20-29(31(41)35-21-27-9-8-18-43-27)37-32(38-30)39-16-17-40(34(5,6)22-39)25-12-14-26(42-7)15-13-25/h10-15,19-20,27H,8-9,16-18,21-22H2,1-7H3,(H,35,41)(H,36,37,38).
What are the key properties of 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide?
6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 586.78 g/mol, XLogP of 5.85, 8 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)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 46229901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).