N-[3-(1-hydroxy-2-methylpropyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

C28H27N3O3 — CID 505018

IUPACN-[3-(1-hydroxy-2-methylpropyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCC(C)C(O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C28H27N3O3/c1-19(2)27(34)23-9-5-10-24(16-23)31(26(33)17-25(32)28-29-13-6-14-30-28)18-20-11-12-21-7-3-4-8-22(21)15-20/h3-16,19,27,34H,17-18H2,1-2H3
InChIKeyXHNAIMXBDPNIOK-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.13
Rot. Bonds8

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

N-[3-(1-hydroxy-2-methylpropyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505018) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[3-(1-hydroxy-2-methylpropyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-[3-(1-hydroxy-2-methylpropyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505018
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC NameN-[3-(1-hydroxy-2-methylpropyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCC(C)C(O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C28H27N3O3/c1-19(2)27(34)23-9-5-10-24(16-23)31(26(33)17-25(32)28-29-13-6-14-30-28)18-20-11-12-21-7-3-4-8-22(21)15-20/h3-16,19,27,34H,17-18H2,1-2H3
InChIKeyXHNAIMXBDPNIOK-UHFFFAOYSA-N
XLogP5.13
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-Naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 504974
N-(2-naphthylmethyl)-3-oxo-N-phenyl-3-pyrimidin-2-yl-propanamide
CID 504994
N-benzyl-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 504998
N,N-dimethyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505002
N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 505004
N-isopentyl-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505005
2-fluoro-N-(2-naphthylmethyl)-3-oxo-N-phenyl-3-pyrimidin-2-yl-propanamide
CID 505007
N-(4-methoxyphenyl)-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505008
N,N-diethyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505010
N-[3-(2-Methyl-propenyl)-phenyl]-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505013
N-(3-isobutylphenyl)-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505014
N-(2-hydroxyethyl)-N-methyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505023

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-hydroxy-2-methylpropyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-[3-(1-hydroxy-2-methylpropyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505018) is N-[3-(1-hydroxy-2-methylpropyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-[3-(1-hydroxy-2-methylpropyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-[3-(1-hydroxy-2-methylpropyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is CC(C)C(O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-[3-(1-hydroxy-2-methylpropyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is XHNAIMXBDPNIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-19(2)27(34)23-9-5-10-24(16-23)31(26(33)17-25(32)28-29-13-6-14-30-28)18-20-11-12-21-7-3-4-8-22(21)15-20/h3-16,19,27,34H,17-18H2,1-2H3.
What are the key properties of N-[3-(1-hydroxy-2-methylpropyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
N-[3-(1-hydroxy-2-methylpropyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 453.54 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-hydroxy-2-methylpropyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).