6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine

C29H32N6 — CID 19139592

IUPAC6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine
SMILESCc1cccc(Nc2ncnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2N)c1C
InChIInChI=1S/C29H32N6/c1-21-10-9-15-25(22(21)2)33-28-26(30)29(32-20-31-28)35-18-16-34(17-19-35)27(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-15,20,27H,16-19,30H2,1-2H3,(H,31,32,33)
InChIKeyUOBJYPWWIWZHQJ-UHFFFAOYSA-N
MW464.62 g/mol
LogP5.33
Rot. Bonds6

About 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine

6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine (PubChem CID 19139592) has the molecular formula C29H32N6 and a molecular weight of 464.62 g/mol. Its IUPAC name is 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine
PubChem CID19139592
Molecular FormulaC29H32N6
Molecular Weight464.62 g/mol
Exact Mass464.27
IUPAC Name6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine
SMILESCc1cccc(Nc2ncnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2N)c1C
InChIInChI=1S/C29H32N6/c1-21-10-9-15-25(22(21)2)33-28-26(30)29(32-20-31-28)35-18-16-34(17-19-35)27(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-15,20,27H,16-19,30H2,1-2H3,(H,31,32,33)
InChIKeyUOBJYPWWIWZHQJ-UHFFFAOYSA-N
XLogP5.33
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine (CID 19139592) is 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine is Cc1cccc(Nc2ncnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2N)c1C.
What is the InChIKey of 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine?
The InChIKey is UOBJYPWWIWZHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6/c1-21-10-9-15-25(22(21)2)33-28-26(30)29(32-20-31-28)35-18-16-34(17-19-35)27(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-15,20,27H,16-19,30H2,1-2H3,(H,31,32,33).
What are the key properties of 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine?
6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine has a molecular weight of 464.62 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19139592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).