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

C23H30N4 — CID 23583646

IUPAC4-N-ethyl-4-N-phenyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine
SMILESCCN(c1ccccc1)c1cc(/C=C/C2=C(C)CCCC2(C)C)nc(N)n1
InChIInChI=1S/C23H30N4/c1-5-27(19-11-7-6-8-12-19)21-16-18(25-22(24)26-21)13-14-20-17(2)10-9-15-23(20,3)4/h6-8,11-14,16H,5,9-10,15H2,1-4H3,(H2,24,25,26)/b14-13+
InChIKeyDVGDBWAESOBDJR-BUHFOSPRSA-N
MW362.52 g/mol
LogP5.76
Rot. Bonds5

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

4-N-ethyl-4-N-phenyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine (PubChem CID 23583646) has the molecular formula C23H30N4 and a molecular weight of 362.52 g/mol. Its IUPAC name is 4-N-ethyl-4-N-phenyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-4-N-phenyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine
PubChem CID23583646
Molecular FormulaC23H30N4
Molecular Weight362.52 g/mol
Exact Mass362.25
IUPAC Name4-N-ethyl-4-N-phenyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine
SMILESCCN(c1ccccc1)c1cc(/C=C/C2=C(C)CCCC2(C)C)nc(N)n1
InChIInChI=1S/C23H30N4/c1-5-27(19-11-7-6-8-12-19)21-16-18(25-22(24)26-21)13-14-20-17(2)10-9-15-23(20,3)4/h6-8,11-14,16H,5,9-10,15H2,1-4H3,(H2,24,25,26)/b14-13+
InChIKeyDVGDBWAESOBDJR-BUHFOSPRSA-N
XLogP5.76
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-4-N-phenyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-4-N-phenyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine (CID 23583646) is 4-N-ethyl-4-N-phenyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-4-N-phenyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-4-N-phenyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine is CCN(c1ccccc1)c1cc(/C=C/C2=C(C)CCCC2(C)C)nc(N)n1.
What is the InChIKey of 4-N-ethyl-4-N-phenyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine?
The InChIKey is DVGDBWAESOBDJR-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H30N4/c1-5-27(19-11-7-6-8-12-19)21-16-18(25-22(24)26-21)13-14-20-17(2)10-9-15-23(20,3)4/h6-8,11-14,16H,5,9-10,15H2,1-4H3,(H2,24,25,26)/b14-13+.
What are the key properties of 4-N-ethyl-4-N-phenyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine?
4-N-ethyl-4-N-phenyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine has a molecular weight of 362.52 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-4-N-phenyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 23583646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).