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

C21H32N4 — CID 23583645

IUPAC4-N-cyclohexyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine
SMILESCC1=C(/C=C/c2cc(NC3CCCCC3)nc(N)n2)C(C)(C)CCC1
InChIInChI=1S/C21H32N4/c1-15-8-7-13-21(2,3)18(15)12-11-17-14-19(25-20(22)24-17)23-16-9-5-4-6-10-16/h11-12,14,16H,4-10,13H2,1-3H3,(H3,22,23,24,25)/b12-11+
InChIKeyNJLDEOKPDJOOLF-VAWYXSNFSA-N
MW340.51 g/mol
LogP5.34
Rot. Bonds4

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

4-N-cyclohexyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine (PubChem CID 23583645) has the molecular formula C21H32N4 and a molecular weight of 340.51 g/mol. Its IUPAC name is 4-N-cyclohexyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine
PubChem CID23583645
Molecular FormulaC21H32N4
Molecular Weight340.51 g/mol
Exact Mass340.26
IUPAC Name4-N-cyclohexyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine
SMILESCC1=C(/C=C/c2cc(NC3CCCCC3)nc(N)n2)C(C)(C)CCC1
InChIInChI=1S/C21H32N4/c1-15-8-7-13-21(2,3)18(15)12-11-17-14-19(25-20(22)24-17)23-16-9-5-4-6-10-16/h11-12,14,16H,4-10,13H2,1-3H3,(H3,22,23,24,25)/b12-11+
InChIKeyNJLDEOKPDJOOLF-VAWYXSNFSA-N
XLogP5.34
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine (CID 23583645) is 4-N-cyclohexyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine is CC1=C(/C=C/c2cc(NC3CCCCC3)nc(N)n2)C(C)(C)CCC1.
What is the InChIKey of 4-N-cyclohexyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine?
The InChIKey is NJLDEOKPDJOOLF-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H32N4/c1-15-8-7-13-21(2,3)18(15)12-11-17-14-19(25-20(22)24-17)23-16-9-5-4-6-10-16/h11-12,14,16H,4-10,13H2,1-3H3,(H3,22,23,24,25)/b12-11+.
What are the key properties of 4-N-cyclohexyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine?
4-N-cyclohexyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine has a molecular weight of 340.51 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 23583645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).