2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine

C27H36F2N6O — CID 67556320

IUPAC2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
SMILESCOC1=CC(C(F)F)=CC(C)(Nc2cc(N(C)C)nc(N3CCN(Cc4ccccc4)CC3)n2)C1C
InChIInChI=1S/C27H36F2N6O/c1-19-22(36-5)15-21(25(28)29)17-27(19,2)32-23-16-24(33(3)4)31-26(30-23)35-13-11-34(12-14-35)18-20-9-7-6-8-10-20/h6-10,15-17,19,25H,11-14,18H2,1-5H3,(H,30,31,32)
InChIKeyLJVDIYXAUZBDHD-UHFFFAOYSA-N
MW498.62 g/mol
LogP4.41
Rot. Bonds8

About 2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine

2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine (PubChem CID 67556320) has the molecular formula C27H36F2N6O and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
PubChem CID67556320
Molecular FormulaC27H36F2N6O
Molecular Weight498.62 g/mol
Exact Mass498.29
IUPAC Name2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
SMILESCOC1=CC(C(F)F)=CC(C)(Nc2cc(N(C)C)nc(N3CCN(Cc4ccccc4)CC3)n2)C1C
InChIInChI=1S/C27H36F2N6O/c1-19-22(36-5)15-21(25(28)29)17-27(19,2)32-23-16-24(33(3)4)31-26(30-23)35-13-11-34(12-14-35)18-20-9-7-6-8-10-20/h6-10,15-17,19,25H,11-14,18H2,1-5H3,(H,30,31,32)
InChIKeyLJVDIYXAUZBDHD-UHFFFAOYSA-N
XLogP4.41
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine (CID 67556320) is 2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine is COC1=CC(C(F)F)=CC(C)(Nc2cc(N(C)C)nc(N3CCN(Cc4ccccc4)CC3)n2)C1C.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The InChIKey is LJVDIYXAUZBDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N6O/c1-19-22(36-5)15-21(25(28)29)17-27(19,2)32-23-16-24(33(3)4)31-26(30-23)35-13-11-34(12-14-35)18-20-9-7-6-8-10-20/h6-10,15-17,19,25H,11-14,18H2,1-5H3,(H,30,31,32).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine?
2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine has a molecular weight of 498.62 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-6-N-[3-(difluoromethyl)-5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 67556320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).