2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine

C27H42N6 — CID 70948212

IUPAC2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
SMILESC[C@H](C1CCC1(C)C)[C@@H](C)Nc1cc(N(C)C)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C27H42N6/c1-20(23-12-13-27(23,3)4)21(2)28-24-18-25(31(5)6)30-26(29-24)33-16-14-32(15-17-33)19-22-10-8-7-9-11-22/h7-11,18,20-21,23H,12-17,19H2,1-6H3,(H,28,29,30)/t20-,21+,23?/m0/s1
InChIKeyHGPLBFLLCAPYEL-ZOAFEQKISA-N
MW450.68 g/mol
LogP4.74
Rot. Bonds8

About 2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine

2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine (PubChem CID 70948212) has the molecular formula C27H42N6 and a molecular weight of 450.68 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
PubChem CID70948212
Molecular FormulaC27H42N6
Molecular Weight450.68 g/mol
Exact Mass450.35
IUPAC Name2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
SMILESC[C@H](C1CCC1(C)C)[C@@H](C)Nc1cc(N(C)C)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C27H42N6/c1-20(23-12-13-27(23,3)4)21(2)28-24-18-25(31(5)6)30-26(29-24)33-16-14-32(15-17-33)19-22-10-8-7-9-11-22/h7-11,18,20-21,23H,12-17,19H2,1-6H3,(H,28,29,30)/t20-,21+,23?/m0/s1
InChIKeyHGPLBFLLCAPYEL-ZOAFEQKISA-N
XLogP4.74
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.68
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-(4-benzylpiperazin-1-yl)-6-N-cyclononyl-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 142861903
2-(4-benzylpiperazin-1-yl)-6-N-(4-fluorophenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 58863852
2-(4-benzylpiperazin-1-yl)-6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 10203425
2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 58863836
2-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethyl-6-N-(3-methylpenta-2,4-dien-2-yl)pyrimidine-4,6-diamine
CID 142861847
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
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
2-(4-benzylpiperazin-1-yl)-N-butyl-N,6-dimethylpyrimidin-4-amine
CID 112922133
anisole;2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-N,4-N,6-N-trimethylpyrimidine-4,6-diamine;ethane
CID 142861908
2-(4-benzylpiperazin-1-yl)-N-(2,6-dimethylphenyl)-6-methylpyrimidin-4-amine
CID 112922149
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N,N,6-trimethylpyrimidin-4-amine
CID 146074499
2-(4-benzylpiperazin-1-yl)-N-(1-phenylethyl)pyrimidin-4-amine
CID 112890533

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine (CID 70948212) is 2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine is C[C@H](C1CCC1(C)C)[C@@H](C)Nc1cc(N(C)C)nc(N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The InChIKey is HGPLBFLLCAPYEL-ZOAFEQKISA-N. The full InChI is InChI=1S/C27H42N6/c1-20(23-12-13-27(23,3)4)21(2)28-24-18-25(31(5)6)30-26(29-24)33-16-14-32(15-17-33)19-22-10-8-7-9-11-22/h7-11,18,20-21,23H,12-17,19H2,1-6H3,(H,28,29,30)/t20-,21+,23?/m0/s1.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine?
2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine has a molecular weight of 450.68 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-6-N-[(2R,3R)-3-(2,2-dimethylcyclobutyl)butan-2-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 70948212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).