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

C14H16N4O3S — CID 135714732

IUPACN-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
SMILESCOCCSc1nc(N)c(NC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C14H16N4O3S/c1-21-7-8-22-14-17-11(15)10(13(20)18-14)16-12(19)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,19)(H3,15,17,18,20)
InChIKeyZTJSAQIIOUFSHV-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.34
Rot. Bonds6

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

N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide (PubChem CID 135714732) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
PubChem CID135714732
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC NameN-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
SMILESCOCCSc1nc(N)c(NC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C14H16N4O3S/c1-21-7-8-22-14-17-11(15)10(13(20)18-14)16-12(19)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,19)(H3,15,17,18,20)
InChIKeyZTJSAQIIOUFSHV-UHFFFAOYSA-N
XLogP1.34
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714725
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770
2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714784
N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide
CID 135714753
N-[4-amino-2-(2-anilino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714738
N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700917
benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714780
N-(4-amino-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714808
N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714745
N-[4-amino-2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714765
N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135700816
methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700789

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide?
The IUPAC name of N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide (CID 135714732) is N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide?
The canonical SMILES for N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide is COCCSc1nc(N)c(NC(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide?
The InChIKey is ZTJSAQIIOUFSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-21-7-8-22-14-17-11(15)10(13(20)18-14)16-12(19)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,19)(H3,15,17,18,20).
What are the key properties of N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide?
N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide has a molecular weight of 320.37 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide is sourced from PubChem (CID 135714732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).