N-(2-acetamidoethyl)-2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxamide

C16H17FN4O4 — CID 70716862

IUPACN-(2-acetamidoethyl)-2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC(=O)NCCNC(=O)c1cnc(COc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C16H17FN4O4/c1-10(22)18-6-7-19-15(23)13-8-20-14(21-16(13)24)9-25-12-4-2-11(17)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,18,22)(H,19,23)(H,20,21,24)
InChIKeyLMRKXUUCQWRURQ-UHFFFAOYSA-N
MW348.33 g/mol
LogP0.35
Rot. Bonds7

About N-(2-acetamidoethyl)-2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxamide

N-(2-acetamidoethyl)-2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 70716862) has the molecular formula C16H17FN4O4 and a molecular weight of 348.33 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID70716862
Molecular FormulaC16H17FN4O4
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC NameN-(2-acetamidoethyl)-2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC(=O)NCCNC(=O)c1cnc(COc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C16H17FN4O4/c1-10(22)18-6-7-19-15(23)13-8-20-14(21-16(13)24)9-25-12-4-2-11(17)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,18,22)(H,19,23)(H,20,21,24)
InChIKeyLMRKXUUCQWRURQ-UHFFFAOYSA-N
XLogP0.35
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 70716862) is N-(2-acetamidoethyl)-2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxamide is CC(=O)NCCNC(=O)c1cnc(COc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of N-(2-acetamidoethyl)-2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is LMRKXUUCQWRURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O4/c1-10(22)18-6-7-19-15(23)13-8-20-14(21-16(13)24)9-25-12-4-2-11(17)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,18,22)(H,19,23)(H,20,21,24).
What are the key properties of N-(2-acetamidoethyl)-2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
N-(2-acetamidoethyl)-2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 348.33 g/mol, XLogP of 0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 70716862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).