N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide

C15H18N4O4S — CID 135541108

IUPACN-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide
SMILESCOCCSc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C15H18N4O4S/c1-22-7-8-24-15-18-12(16)11(14(21)19-15)17-13(20)9-3-5-10(23-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,17,20)(H3,16,18,19,21)
InChIKeyVYEYTJBRFXJBND-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.35
Rot. Bonds7

About N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide

N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide (PubChem CID 135541108) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide
PubChem CID135541108
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC NameN-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide
SMILESCOCCSc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C15H18N4O4S/c1-22-7-8-24-15-18-12(16)11(14(21)19-15)17-13(20)9-3-5-10(23-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,17,20)(H3,16,18,19,21)
InChIKeyVYEYTJBRFXJBND-UHFFFAOYSA-N
XLogP1.35
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide?
The IUPAC name of N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide (CID 135541108) is N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide?
The canonical SMILES for N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide is COCCSc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1.
What is the InChIKey of N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide?
The InChIKey is VYEYTJBRFXJBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-22-7-8-24-15-18-12(16)11(14(21)19-15)17-13(20)9-3-5-10(23-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,17,20)(H3,16,18,19,21).
What are the key properties of N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide?
N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide has a molecular weight of 350.40 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 135541108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).