[5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine

C42H40N4O2 — CID 155470595

IUPAC[5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine
SMILESNC(OC(N)c1cccc2c1OC1C=CC=CC21)c1cccc(-c2cccc(C3=CC(c4ccccc4)NC(C4=CC=CCC4)N3)c2)c1
InChIInChI=1S/C42H40N4O2/c43-40(48-41(44)35-22-11-21-34-33-20-7-8-23-38(33)47-39(34)35)32-19-10-17-30(25-32)29-16-9-18-31(24-29)37-26-36(27-12-3-1-4-13-27)45-42(46-37)28-14-5-2-6-15-28/h1-5,7-14,16-26,33,36,38,40-42,45-46H,6,15,43-44H2
InChIKeySRAHPSWDTXLJSO-UHFFFAOYSA-N
MW632.81 g/mol
LogP7.83
Rot. Bonds8

About [5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine

[5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine (PubChem CID 155470595) has the molecular formula C42H40N4O2 and a molecular weight of 632.81 g/mol. Its IUPAC name is [5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine.

Molecular Properties

Compound Name[5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine
PubChem CID155470595
Molecular FormulaC42H40N4O2
Molecular Weight632.81 g/mol
Exact Mass632.32
IUPAC Name[5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine
SMILESNC(OC(N)c1cccc2c1OC1C=CC=CC21)c1cccc(-c2cccc(C3=CC(c4ccccc4)NC(C4=CC=CCC4)N3)c2)c1
InChIInChI=1S/C42H40N4O2/c43-40(48-41(44)35-22-11-21-34-33-20-7-8-23-38(33)47-39(34)35)32-19-10-17-30(25-32)29-16-9-18-31(24-29)37-26-36(27-12-3-1-4-13-27)45-42(46-37)28-14-5-2-6-15-28/h1-5,7-14,16-26,33,36,38,40-42,45-46H,6,15,43-44H2
InChIKeySRAHPSWDTXLJSO-UHFFFAOYSA-N
XLogP7.83
TPSA94.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine?
The IUPAC name of [5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine (CID 155470595) is [5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine.
What is the SMILES notation for [5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine?
The canonical SMILES for [5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine is NC(OC(N)c1cccc2c1OC1C=CC=CC21)c1cccc(-c2cccc(C3=CC(c4ccccc4)NC(C4=CC=CCC4)N3)c2)c1.
What is the InChIKey of [5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine?
The InChIKey is SRAHPSWDTXLJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O2/c43-40(48-41(44)35-22-11-21-34-33-20-7-8-23-38(33)47-39(34)35)32-19-10-17-30(25-32)29-16-9-18-31(24-29)37-26-36(27-12-3-1-4-13-27)45-42(46-37)28-14-5-2-6-15-28/h1-5,7-14,16-26,33,36,38,40-42,45-46H,6,15,43-44H2.
What are the key properties of [5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine?
[5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine has a molecular weight of 632.81 g/mol, XLogP of 7.83, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5a,9a-dihydrodibenzofuran-4-yl(amino)methoxy]-[3-[3-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]methanamine is sourced from PubChem (CID 155470595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).