N-[3-(1,1-dimethoxyethyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

C28H27N3O4 — CID 505039

IUPACN-[3-(1,1-dimethoxyethyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCOC(C)(OC)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C28H27N3O4/c1-28(34-2,35-3)23-10-6-11-24(17-23)31(26(33)18-25(32)27-29-14-7-15-30-27)19-20-12-13-21-8-4-5-9-22(21)16-20/h4-17H,18-19H2,1-3H3
InChIKeyMCKNEHWOGCFWKZ-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.90
Rot. Bonds9

About N-[3-(1,1-dimethoxyethyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

N-[3-(1,1-dimethoxyethyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505039) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[3-(1,1-dimethoxyethyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-[3-(1,1-dimethoxyethyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505039
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC NameN-[3-(1,1-dimethoxyethyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCOC(C)(OC)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C28H27N3O4/c1-28(34-2,35-3)23-10-6-11-24(17-23)31(26(33)18-25(32)27-29-14-7-15-30-27)19-20-12-13-21-8-4-5-9-22(21)16-20/h4-17H,18-19H2,1-3H3
InChIKeyMCKNEHWOGCFWKZ-UHFFFAOYSA-N
XLogP4.90
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dimethoxyethyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-[3-(1,1-dimethoxyethyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505039) is N-[3-(1,1-dimethoxyethyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-[3-(1,1-dimethoxyethyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-[3-(1,1-dimethoxyethyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is COC(C)(OC)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-[3-(1,1-dimethoxyethyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is MCKNEHWOGCFWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-28(34-2,35-3)23-10-6-11-24(17-23)31(26(33)18-25(32)27-29-14-7-15-30-27)19-20-12-13-21-8-4-5-9-22(21)16-20/h4-17H,18-19H2,1-3H3.
What are the key properties of N-[3-(1,1-dimethoxyethyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
N-[3-(1,1-dimethoxyethyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 469.54 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dimethoxyethyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).