4-phenylmethoxy-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine

C22H27N3O — CID 11302530

IUPAC4-phenylmethoxy-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine
SMILESCC1=C(/C=C/c2cc(OCc3ccccc3)nc(N)n2)C(C)(C)CCC1
InChIInChI=1S/C22H27N3O/c1-16-8-7-13-22(2,3)19(16)12-11-18-14-20(25-21(23)24-18)26-15-17-9-5-4-6-10-17/h4-6,9-12,14H,7-8,13,15H2,1-3H3,(H2,23,24,25)/b12-11+
InChIKeyOBDNXHIKPOBKTD-VAWYXSNFSA-N
MW349.48 g/mol
LogP5.18
Rot. Bonds5

About 4-phenylmethoxy-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine

4-phenylmethoxy-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine (PubChem CID 11302530) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-phenylmethoxy-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-phenylmethoxy-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine
PubChem CID11302530
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name4-phenylmethoxy-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine
SMILESCC1=C(/C=C/c2cc(OCc3ccccc3)nc(N)n2)C(C)(C)CCC1
InChIInChI=1S/C22H27N3O/c1-16-8-7-13-22(2,3)19(16)12-11-18-14-20(25-21(23)24-18)26-15-17-9-5-4-6-10-17/h4-6,9-12,14H,7-8,13,15H2,1-3H3,(H2,23,24,25)/b12-11+
InChIKeyOBDNXHIKPOBKTD-VAWYXSNFSA-N
XLogP5.18
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine?
The IUPAC name of 4-phenylmethoxy-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine (CID 11302530) is 4-phenylmethoxy-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-phenylmethoxy-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine?
The canonical SMILES for 4-phenylmethoxy-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine is CC1=C(/C=C/c2cc(OCc3ccccc3)nc(N)n2)C(C)(C)CCC1.
What is the InChIKey of 4-phenylmethoxy-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine?
The InChIKey is OBDNXHIKPOBKTD-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H27N3O/c1-16-8-7-13-22(2,3)19(16)12-11-18-14-20(25-21(23)24-18)26-15-17-9-5-4-6-10-17/h4-6,9-12,14H,7-8,13,15H2,1-3H3,(H2,23,24,25)/b12-11+.
What are the key properties of 4-phenylmethoxy-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine?
4-phenylmethoxy-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine has a molecular weight of 349.48 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine is sourced from PubChem (CID 11302530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).