4-N-benzyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine

C22H28N4 — CID 23583520

IUPAC4-N-benzyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine
SMILESCC1=C(/C=C/c2cc(NCc3ccccc3)nc(N)n2)C(C)(C)CCC1
InChIInChI=1S/C22H28N4/c1-16-8-7-13-22(2,3)19(16)12-11-18-14-20(26-21(23)25-18)24-15-17-9-5-4-6-10-17/h4-6,9-12,14H,7-8,13,15H2,1-3H3,(H3,23,24,25,26)/b12-11+
InChIKeyWHGCAVUVULXKEX-VAWYXSNFSA-N
MW348.49 g/mol
LogP5.21
Rot. Bonds5

About 4-N-benzyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine

4-N-benzyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine (PubChem CID 23583520) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is 4-N-benzyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine
PubChem CID23583520
Molecular FormulaC22H28N4
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC Name4-N-benzyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine
SMILESCC1=C(/C=C/c2cc(NCc3ccccc3)nc(N)n2)C(C)(C)CCC1
InChIInChI=1S/C22H28N4/c1-16-8-7-13-22(2,3)19(16)12-11-18-14-20(26-21(23)25-18)24-15-17-9-5-4-6-10-17/h4-6,9-12,14H,7-8,13,15H2,1-3H3,(H3,23,24,25,26)/b12-11+
InChIKeyWHGCAVUVULXKEX-VAWYXSNFSA-N
XLogP5.21
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine (CID 23583520) is 4-N-benzyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine is CC1=C(/C=C/c2cc(NCc3ccccc3)nc(N)n2)C(C)(C)CCC1.
What is the InChIKey of 4-N-benzyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine?
The InChIKey is WHGCAVUVULXKEX-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H28N4/c1-16-8-7-13-22(2,3)19(16)12-11-18-14-20(26-21(23)25-18)24-15-17-9-5-4-6-10-17/h4-6,9-12,14H,7-8,13,15H2,1-3H3,(H3,23,24,25,26)/b12-11+.
What are the key properties of 4-N-benzyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine?
4-N-benzyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine has a molecular weight of 348.49 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 23583520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).