2-[6-cyclopentyloxy-4-(1,2-dihydrochrysen-6-yl)-1,2,3,4-tetrahydropyrimidin-2-yl]cyclohexa-1,5-dien-1-ol

C33H34N2O2 — CID 146499495

IUPAC2-[6-cyclopentyloxy-4-(1,2-dihydrochrysen-6-yl)-1,2,3,4-tetrahydropyrimidin-2-yl]cyclohexa-1,5-dien-1-ol
SMILESOC1=C(C2NC(OC3CCCC3)=CC(c3cc4c5c(ccc4c4ccccc34)CCC=C5)N2)CCC=C1
InChIInChI=1S/C33H34N2O2/c36-31-16-8-7-15-27(31)33-34-30(20-32(35-33)37-22-10-2-3-11-22)29-19-28-23-12-4-1-9-21(23)17-18-26(28)24-13-5-6-14-25(24)29/h4-6,8,12-14,16-20,22,30,33-36H,1-3,7,9-11,15H2
InChIKeyISPYPLCGEOLGIC-UHFFFAOYSA-N
MW490.65 g/mol
LogP7.48
Rot. Bonds4

About 2-[6-cyclopentyloxy-4-(1,2-dihydrochrysen-6-yl)-1,2,3,4-tetrahydropyrimidin-2-yl]cyclohexa-1,5-dien-1-ol

2-[6-cyclopentyloxy-4-(1,2-dihydrochrysen-6-yl)-1,2,3,4-tetrahydropyrimidin-2-yl]cyclohexa-1,5-dien-1-ol (PubChem CID 146499495) has the molecular formula C33H34N2O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 2-[6-cyclopentyloxy-4-(1,2-dihydrochrysen-6-yl)-1,2,3,4-tetrahydropyrimidin-2-yl]cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name2-[6-cyclopentyloxy-4-(1,2-dihydrochrysen-6-yl)-1,2,3,4-tetrahydropyrimidin-2-yl]cyclohexa-1,5-dien-1-ol
PubChem CID146499495
Molecular FormulaC33H34N2O2
Molecular Weight490.65 g/mol
Exact Mass490.26
IUPAC Name2-[6-cyclopentyloxy-4-(1,2-dihydrochrysen-6-yl)-1,2,3,4-tetrahydropyrimidin-2-yl]cyclohexa-1,5-dien-1-ol
SMILESOC1=C(C2NC(OC3CCCC3)=CC(c3cc4c5c(ccc4c4ccccc34)CCC=C5)N2)CCC=C1
InChIInChI=1S/C33H34N2O2/c36-31-16-8-7-15-27(31)33-34-30(20-32(35-33)37-22-10-2-3-11-22)29-19-28-23-12-4-1-9-21(23)17-18-26(28)24-13-5-6-14-25(24)29/h4-6,8,12-14,16-20,22,30,33-36H,1-3,7,9-11,15H2
InChIKeyISPYPLCGEOLGIC-UHFFFAOYSA-N
XLogP7.48
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopentyloxy-4-(1,2-dihydrochrysen-6-yl)-1,2,3,4-tetrahydropyrimidin-2-yl]cyclohexa-1,5-dien-1-ol?
The IUPAC name of 2-[6-cyclopentyloxy-4-(1,2-dihydrochrysen-6-yl)-1,2,3,4-tetrahydropyrimidin-2-yl]cyclohexa-1,5-dien-1-ol (CID 146499495) is 2-[6-cyclopentyloxy-4-(1,2-dihydrochrysen-6-yl)-1,2,3,4-tetrahydropyrimidin-2-yl]cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 2-[6-cyclopentyloxy-4-(1,2-dihydrochrysen-6-yl)-1,2,3,4-tetrahydropyrimidin-2-yl]cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 2-[6-cyclopentyloxy-4-(1,2-dihydrochrysen-6-yl)-1,2,3,4-tetrahydropyrimidin-2-yl]cyclohexa-1,5-dien-1-ol is OC1=C(C2NC(OC3CCCC3)=CC(c3cc4c5c(ccc4c4ccccc34)CCC=C5)N2)CCC=C1.
What is the InChIKey of 2-[6-cyclopentyloxy-4-(1,2-dihydrochrysen-6-yl)-1,2,3,4-tetrahydropyrimidin-2-yl]cyclohexa-1,5-dien-1-ol?
The InChIKey is ISPYPLCGEOLGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O2/c36-31-16-8-7-15-27(31)33-34-30(20-32(35-33)37-22-10-2-3-11-22)29-19-28-23-12-4-1-9-21(23)17-18-26(28)24-13-5-6-14-25(24)29/h4-6,8,12-14,16-20,22,30,33-36H,1-3,7,9-11,15H2.
What are the key properties of 2-[6-cyclopentyloxy-4-(1,2-dihydrochrysen-6-yl)-1,2,3,4-tetrahydropyrimidin-2-yl]cyclohexa-1,5-dien-1-ol?
2-[6-cyclopentyloxy-4-(1,2-dihydrochrysen-6-yl)-1,2,3,4-tetrahydropyrimidin-2-yl]cyclohexa-1,5-dien-1-ol has a molecular weight of 490.65 g/mol, XLogP of 7.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclopentyloxy-4-(1,2-dihydrochrysen-6-yl)-1,2,3,4-tetrahydropyrimidin-2-yl]cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 146499495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).