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

C33H49N7O — CID 25025158

IUPAC6-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
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(N(C)CCN(C)C)n3)CC2(C)C)cc1
InChIInChI=1S/C33H49N7O/c1-24-11-12-25(32(2,3)4)21-28(24)34-29-22-30(38(9)18-17-37(7)8)36-31(35-29)39-19-20-40(33(5,6)23-39)26-13-15-27(41-10)16-14-26/h11-16,21-22H,17-20,23H2,1-10H3,(H,34,35,36)
InChIKeyNVWVRCMWQTVYHD-UHFFFAOYSA-N
MW559.80 g/mol
LogP5.94
Rot. Bonds9

About 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

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 (PubChem CID 25025158) has the molecular formula C33H49N7O and a molecular weight of 559.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID25025158
Molecular FormulaC33H49N7O
Molecular Weight559.80 g/mol
Exact Mass559.40
IUPAC Name6-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
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(N(C)CCN(C)C)n3)CC2(C)C)cc1
InChIInChI=1S/C33H49N7O/c1-24-11-12-25(32(2,3)4)21-28(24)34-29-22-30(38(9)18-17-37(7)8)36-31(35-29)39-19-20-40(33(5,6)23-39)26-13-15-27(41-10)16-14-26/h11-16,21-22H,17-20,23H2,1-10H3,(H,34,35,36)
InChIKeyNVWVRCMWQTVYHD-UHFFFAOYSA-N
XLogP5.94
TPSA60.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.80
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N*2*-Benzyl-N*4*-(4-methoxy-phenyl)-6-methyl-pyrimidine-2,4-diamine
CID 807557
N2-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-N4,6-dimethyl-pyrimidine-2,4-diamine
CID 154815704
N-butyl-N-ethyl-4-(4-methoxy-2-methylphenyl)-6-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-8-amine
CID 24768329
N-butyl-N-ethyl-8-(4-methoxy-2-methylphenyl)-2-methyl-5,6,7,8-tetrahydropteridin-4-amine
CID 24768331
2-[4-(4-Methoxyphenyl)piperazin-1-yl]-4,7-dimethylquinoline
CID 4839918
2-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
CID 5913065
N*4*-(4-Methoxy-phenyl)-N*4*-methyl-N*2*-o-tolyl-quinazoline-2,4-diamine
CID 10406847
N-(5-tert-butyl-2-methylphenyl)-6-[2-(dimethylamino)ethoxy]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
CID 25024968
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(2-morpholin-4-ylethoxy)pyrimidin-4-amine
CID 25025157
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methyl-7H-purin-6-amine
CID 44626366
N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine
CID 44814465
[6-(5-Tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol
CID 46216736

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(N(C)CCN(C)C)n3)CC2(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is NVWVRCMWQTVYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N7O/c1-24-11-12-25(32(2,3)4)21-28(24)34-29-22-30(38(9)18-17-37(7)8)36-31(35-29)39-19-20-40(33(5,6)23-39)26-13-15-27(41-10)16-14-26/h11-16,21-22H,17-20,23H2,1-10H3,(H,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 559.80 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25025158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).