N-[2-(3-ethoxyphenyl)-2-hydroxyethyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide

C16H19N3O4 — CID 110128838

IUPACN-[2-(3-ethoxyphenyl)-2-hydroxyethyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCOc1cccc(C(O)CN(C)C(=O)c2cnc[nH]c2=O)c1
InChIInChI=1S/C16H19N3O4/c1-3-23-12-6-4-5-11(7-12)14(20)9-19(2)16(22)13-8-17-10-18-15(13)21/h4-8,10,14,20H,3,9H2,1-2H3,(H,17,18,21)
InChIKeyIBWPXSGDRYRSDO-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.97
Rot. Bonds6

About N-[2-(3-ethoxyphenyl)-2-hydroxyethyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide

N-[2-(3-ethoxyphenyl)-2-hydroxyethyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 110128838) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is N-[2-(3-ethoxyphenyl)-2-hydroxyethyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-ethoxyphenyl)-2-hydroxyethyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID110128838
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC NameN-[2-(3-ethoxyphenyl)-2-hydroxyethyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCOc1cccc(C(O)CN(C)C(=O)c2cnc[nH]c2=O)c1
InChIInChI=1S/C16H19N3O4/c1-3-23-12-6-4-5-11(7-12)14(20)9-19(2)16(22)13-8-17-10-18-15(13)21/h4-8,10,14,20H,3,9H2,1-2H3,(H,17,18,21)
InChIKeyIBWPXSGDRYRSDO-UHFFFAOYSA-N
XLogP0.97
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 105119515
3-(3-ethoxyphenyl)-2,3-dihydroxypropanamide
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tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate
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CID 55060918

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethoxyphenyl)-2-hydroxyethyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(3-ethoxyphenyl)-2-hydroxyethyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide (CID 110128838) is N-[2-(3-ethoxyphenyl)-2-hydroxyethyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(3-ethoxyphenyl)-2-hydroxyethyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(3-ethoxyphenyl)-2-hydroxyethyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide is CCOc1cccc(C(O)CN(C)C(=O)c2cnc[nH]c2=O)c1.
What is the InChIKey of N-[2-(3-ethoxyphenyl)-2-hydroxyethyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is IBWPXSGDRYRSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-3-23-12-6-4-5-11(7-12)14(20)9-19(2)16(22)13-8-17-10-18-15(13)21/h4-8,10,14,20H,3,9H2,1-2H3,(H,17,18,21).
What are the key properties of N-[2-(3-ethoxyphenyl)-2-hydroxyethyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
N-[2-(3-ethoxyphenyl)-2-hydroxyethyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 317.35 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethoxyphenyl)-2-hydroxyethyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 110128838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).