methyl 4-[4-[10-[2-(4-methoxycarbonylphenyl)pyrimidin-4-yl]anthracen-9-yl]pyrimidin-2-yl]benzoate

C38H26N4O4 — CID 118252582

IUPACmethyl 4-[4-[10-[2-(4-methoxycarbonylphenyl)pyrimidin-4-yl]anthracen-9-yl]pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nccc(-c3c4ccccc4c(-c4ccnc(-c5ccc(C(=O)OC)cc5)n4)c4ccccc34)n2)cc1
InChIInChI=1S/C38H26N4O4/c1-45-37(43)25-15-11-23(12-16-25)35-39-21-19-31(41-35)33-27-7-3-5-9-29(27)34(30-10-6-4-8-28(30)33)32-20-22-40-36(42-32)24-13-17-26(18-14-24)38(44)46-2/h3-22H,1-2H3
InChIKeyDFDOJMKKHLJPAX-UHFFFAOYSA-N
MW602.65 g/mol
LogP7.81
Rot. Bonds6

About methyl 4-[4-[10-[2-(4-methoxycarbonylphenyl)pyrimidin-4-yl]anthracen-9-yl]pyrimidin-2-yl]benzoate

methyl 4-[4-[10-[2-(4-methoxycarbonylphenyl)pyrimidin-4-yl]anthracen-9-yl]pyrimidin-2-yl]benzoate (PubChem CID 118252582) has the molecular formula C38H26N4O4 and a molecular weight of 602.65 g/mol. Its IUPAC name is methyl 4-[4-[10-[2-(4-methoxycarbonylphenyl)pyrimidin-4-yl]anthracen-9-yl]pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[10-[2-(4-methoxycarbonylphenyl)pyrimidin-4-yl]anthracen-9-yl]pyrimidin-2-yl]benzoate
PubChem CID118252582
Molecular FormulaC38H26N4O4
Molecular Weight602.65 g/mol
Exact Mass602.20
IUPAC Namemethyl 4-[4-[10-[2-(4-methoxycarbonylphenyl)pyrimidin-4-yl]anthracen-9-yl]pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nccc(-c3c4ccccc4c(-c4ccnc(-c5ccc(C(=O)OC)cc5)n4)c4ccccc34)n2)cc1
InChIInChI=1S/C38H26N4O4/c1-45-37(43)25-15-11-23(12-16-25)35-39-21-19-31(41-35)33-27-7-3-5-9-29(27)34(30-10-6-4-8-28(30)33)32-20-22-40-36(42-32)24-13-17-26(18-14-24)38(44)46-2/h3-22H,1-2H3
InChIKeyDFDOJMKKHLJPAX-UHFFFAOYSA-N
XLogP7.81
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[10-[2-(4-methoxycarbonylphenyl)pyrimidin-4-yl]anthracen-9-yl]pyrimidin-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[10-[2-(4-methoxycarbonylphenyl)pyrimidin-4-yl]anthracen-9-yl]pyrimidin-2-yl]benzoate (CID 118252582) is methyl 4-[4-[10-[2-(4-methoxycarbonylphenyl)pyrimidin-4-yl]anthracen-9-yl]pyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[10-[2-(4-methoxycarbonylphenyl)pyrimidin-4-yl]anthracen-9-yl]pyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[10-[2-(4-methoxycarbonylphenyl)pyrimidin-4-yl]anthracen-9-yl]pyrimidin-2-yl]benzoate is COC(=O)c1ccc(-c2nccc(-c3c4ccccc4c(-c4ccnc(-c5ccc(C(=O)OC)cc5)n4)c4ccccc34)n2)cc1.
What is the InChIKey of methyl 4-[4-[10-[2-(4-methoxycarbonylphenyl)pyrimidin-4-yl]anthracen-9-yl]pyrimidin-2-yl]benzoate?
The InChIKey is DFDOJMKKHLJPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N4O4/c1-45-37(43)25-15-11-23(12-16-25)35-39-21-19-31(41-35)33-27-7-3-5-9-29(27)34(30-10-6-4-8-28(30)33)32-20-22-40-36(42-32)24-13-17-26(18-14-24)38(44)46-2/h3-22H,1-2H3.
What are the key properties of methyl 4-[4-[10-[2-(4-methoxycarbonylphenyl)pyrimidin-4-yl]anthracen-9-yl]pyrimidin-2-yl]benzoate?
methyl 4-[4-[10-[2-(4-methoxycarbonylphenyl)pyrimidin-4-yl]anthracen-9-yl]pyrimidin-2-yl]benzoate has a molecular weight of 602.65 g/mol, XLogP of 7.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[10-[2-(4-methoxycarbonylphenyl)pyrimidin-4-yl]anthracen-9-yl]pyrimidin-2-yl]benzoate is sourced from PubChem (CID 118252582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).