methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate

C15H16N4O5S — CID 135700789

IUPACmethyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C15H16N4O5S/c1-23-9-5-3-8(4-6-9)13(21)17-11-12(16)18-15(19-14(11)22)25-7-10(20)24-2/h3-6H,7H2,1-2H3,(H,17,21)(H3,16,18,19,22)
InChIKeyGJYISURMVKRAOL-UHFFFAOYSA-N
MW364.38 g/mol
LogP0.88
Rot. Bonds6

About methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate

methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 135700789) has the molecular formula C15H16N4O5S and a molecular weight of 364.38 g/mol. Its IUPAC name is methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
PubChem CID135700789
Molecular FormulaC15H16N4O5S
Molecular Weight364.38 g/mol
Exact Mass364.08
IUPAC Namemethyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C15H16N4O5S/c1-23-9-5-3-8(4-6-9)13(21)17-11-12(16)18-15(19-14(11)22)25-7-10(20)24-2/h3-6H,7H2,1-2H3,(H,17,21)(H3,16,18,19,22)
InChIKeyGJYISURMVKRAOL-UHFFFAOYSA-N
XLogP0.88
TPSA136.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide
CID 135700754
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770
N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650
N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
CID 135705847
N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide
CID 135700970
benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714780
N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135700816
ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
CID 135700649
N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide
CID 135700742
N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714732
2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714784
N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
CID 136507560

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (CID 135700789) is methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1.
What is the InChIKey of methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is GJYISURMVKRAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S/c1-23-9-5-3-8(4-6-9)13(21)17-11-12(16)18-15(19-14(11)22)25-7-10(20)24-2/h3-6H,7H2,1-2H3,(H,17,21)(H3,16,18,19,22).
What are the key properties of methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 364.38 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 135700789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).