naphthalen-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate

C29H30N2O2 — CID 88705647

IUPACnaphthalen-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate
SMILESCC1=C(C=C/C(C)=C/c2cnc(C(=O)Oc3ccc4ccccc4c3)nc2)C(C)(C)CCC1
InChIInChI=1S/C29H30N2O2/c1-20(11-14-26-21(2)8-7-15-29(26,3)4)16-22-18-30-27(31-19-22)28(32)33-25-13-12-23-9-5-6-10-24(23)17-25/h5-6,9-14,16-19H,7-8,15H2,1-4H3/b14-11?,20-16+
InChIKeyUTFAATHVPNTEPA-VOAQWIGXSA-N
MW438.57 g/mol
LogP7.34
Rot. Bonds5

About naphthalen-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate

naphthalen-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate (PubChem CID 88705647) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is naphthalen-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate
PubChem CID88705647
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Namenaphthalen-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate
SMILESCC1=C(C=C/C(C)=C/c2cnc(C(=O)Oc3ccc4ccccc4c3)nc2)C(C)(C)CCC1
InChIInChI=1S/C29H30N2O2/c1-20(11-14-26-21(2)8-7-15-29(26,3)4)16-22-18-30-27(31-19-22)28(32)33-25-13-12-23-9-5-6-10-24(23)17-25/h5-6,9-14,16-19H,7-8,15H2,1-4H3/b14-11?,20-16+
InChIKeyUTFAATHVPNTEPA-VOAQWIGXSA-N
XLogP7.34
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate?
The IUPAC name of naphthalen-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate (CID 88705647) is naphthalen-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate.
What is the SMILES notation for naphthalen-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate?
The canonical SMILES for naphthalen-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate is CC1=C(C=C/C(C)=C/c2cnc(C(=O)Oc3ccc4ccccc4c3)nc2)C(C)(C)CCC1.
What is the InChIKey of naphthalen-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate?
The InChIKey is UTFAATHVPNTEPA-VOAQWIGXSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-20(11-14-26-21(2)8-7-15-29(26,3)4)16-22-18-30-27(31-19-22)28(32)33-25-13-12-23-9-5-6-10-24(23)17-25/h5-6,9-14,16-19H,7-8,15H2,1-4H3/b14-11?,20-16+.
What are the key properties of naphthalen-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate?
naphthalen-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 7.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 5-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate is sourced from PubChem (CID 88705647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).