1-N,1-N,3-N,3-N-tetramethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzene-1,3-dicarboxamide

C30H29N5O4 — CID 505063

IUPAC1-N,1-N,3-N,3-N-tetramethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzene-1,3-dicarboxamide
SMILESCN(C)C(=O)c1cc(C(=O)N(C)C)cc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C30H29N5O4/c1-33(2)29(38)23-15-24(30(39)34(3)4)17-25(16-23)35(27(37)18-26(36)28-31-12-7-13-32-28)19-20-10-11-21-8-5-6-9-22(21)14-20/h5-17H,18-19H2,1-4H3
InChIKeyNQQDOSASBJMHCU-UHFFFAOYSA-N
MW523.59 g/mol
LogP3.84
Rot. Bonds8

About 1-N,1-N,3-N,3-N-tetramethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzene-1,3-dicarboxamide

1-N,1-N,3-N,3-N-tetramethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzene-1,3-dicarboxamide (PubChem CID 505063) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N-tetramethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N-tetramethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzene-1,3-dicarboxamide
PubChem CID505063
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC Name1-N,1-N,3-N,3-N-tetramethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzene-1,3-dicarboxamide
SMILESCN(C)C(=O)c1cc(C(=O)N(C)C)cc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C30H29N5O4/c1-33(2)29(38)23-15-24(30(39)34(3)4)17-25(16-23)35(27(37)18-26(36)28-31-12-7-13-32-28)19-20-10-11-21-8-5-6-9-22(21)14-20/h5-17H,18-19H2,1-4H3
InChIKeyNQQDOSASBJMHCU-UHFFFAOYSA-N
XLogP3.84
TPSA103.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N-tetramethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,1-N,3-N,3-N-tetramethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzene-1,3-dicarboxamide (CID 505063) is 1-N,1-N,3-N,3-N-tetramethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,1-N,3-N,3-N-tetramethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,1-N,3-N,3-N-tetramethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzene-1,3-dicarboxamide is CN(C)C(=O)c1cc(C(=O)N(C)C)cc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of 1-N,1-N,3-N,3-N-tetramethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzene-1,3-dicarboxamide?
The InChIKey is NQQDOSASBJMHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-33(2)29(38)23-15-24(30(39)34(3)4)17-25(16-23)35(27(37)18-26(36)28-31-12-7-13-32-28)19-20-10-11-21-8-5-6-9-22(21)14-20/h5-17H,18-19H2,1-4H3.
What are the key properties of 1-N,1-N,3-N,3-N-tetramethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzene-1,3-dicarboxamide?
1-N,1-N,3-N,3-N-tetramethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 523.59 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N-tetramethyl-5-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 505063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).