6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione

C42H28N4O2 — CID 122491742

IUPAC6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione
SMILESO=c1c2cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)ccc2n(-c2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C42H28N4O2/c47-41-36-27-32(24-25-39(36)45(34-20-9-3-10-21-34)42(48)46(41)35-22-11-4-12-23-35)31-18-13-19-33(26-31)40-43-37(29-14-5-1-6-15-29)28-38(44-40)30-16-7-2-8-17-30/h1-28H
InChIKeyKXFIIPKCPZQLGM-UHFFFAOYSA-N
MW620.71 g/mol
LogP8.60
Rot. Bonds6

About 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione

6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione (PubChem CID 122491742) has the molecular formula C42H28N4O2 and a molecular weight of 620.71 g/mol. Its IUPAC name is 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione.

Molecular Properties

Compound Name6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione
PubChem CID122491742
Molecular FormulaC42H28N4O2
Molecular Weight620.71 g/mol
Exact Mass620.22
IUPAC Name6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione
SMILESO=c1c2cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)ccc2n(-c2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C42H28N4O2/c47-41-36-27-32(24-25-39(36)45(34-20-9-3-10-21-34)42(48)46(41)35-22-11-4-12-23-35)31-18-13-19-33(26-31)40-43-37(29-14-5-1-6-15-29)28-38(44-40)30-16-7-2-8-17-30/h1-28H
InChIKeyKXFIIPKCPZQLGM-UHFFFAOYSA-N
XLogP8.60
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[4-[6-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 134242078
10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one
CID 90209129
9-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole
CID 130359579
9-[4-[2,6-bis[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126630575
9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 118901389
9-[3-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126632710
9-[3-[4-(4-carbazol-9-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 118901397
3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 58527032
3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
CID 90209021
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazole
CID 118149449
3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-6,9-diphenylcarbazole
CID 58943233
9-(4,6-diphenylpyrimidin-2-yl)-3,6-bis(3-phenylphenyl)carbazole
CID 123639414

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione?
The IUPAC name of 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione (CID 122491742) is 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione.
What is the SMILES notation for 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione?
The canonical SMILES for 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione is O=c1c2cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)ccc2n(-c2ccccc2)c(=O)n1-c1ccccc1.
What is the InChIKey of 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione?
The InChIKey is KXFIIPKCPZQLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4O2/c47-41-36-27-32(24-25-39(36)45(34-20-9-3-10-21-34)42(48)46(41)35-22-11-4-12-23-35)31-18-13-19-33(26-31)40-43-37(29-14-5-1-6-15-29)28-38(44-40)30-16-7-2-8-17-30/h1-28H.
What are the key properties of 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione?
6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione has a molecular weight of 620.71 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione is sourced from PubChem (CID 122491742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).