methyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate

C20H18N4O4S — CID 1308533

IUPACmethyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1
InChIInChI=1S/C20H18N4O4S/c1-28-19(27)13-7-9-14(10-8-13)22-18(26)12-29-20-23-17(25)11-16(21)24(20)15-5-3-2-4-6-15/h2-11H,12,21H2,1H3,(H,22,26)
InChIKeyDOIVUIMOHLEYDI-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.33
Rot. Bonds6

About methyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate

methyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 1308533) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is methyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID1308533
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Namemethyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1
InChIInChI=1S/C20H18N4O4S/c1-28-19(27)13-7-9-14(10-8-13)22-18(26)12-29-20-23-17(25)11-16(21)24(20)15-5-3-2-4-6-15/h2-11H,12,21H2,1H3,(H,22,26)
InChIKeyDOIVUIMOHLEYDI-UHFFFAOYSA-N
XLogP2.33
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

Ethyl 4-{[(3-oxo-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-2-yl)acetyl]amino}benzoate
CID 3780273
methyl 4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135408406
methyl 4-[2-({3-methyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl}sulfanyl)acetamido]benzoate
CID 24892565
Ethyl 4-(6-oxo-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-3-yl)benzoate
CID 1922396
4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 135408405
Ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2155112
Methyl 3-({[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetyl}amino)benzoate
CID 135444481
Methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2250467
Methyl 4-(3-{[(methylamino)(phenylimino)methyl]sulfanyl}-2,5-dioxo-1-pyrrolidinyl)benzoate
CID 4216167
Ethyl 4-{[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino}benzoate
CID 3735070
Ethyl 4-(4,5-dihydro-1,3-thiazol-2-ylcarbamoylamino)benzoate
CID 324933
(Z)-ethyl 4-((3-allyl-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene)amino)benzoate
CID 660286

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 1308533) is methyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is DOIVUIMOHLEYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-28-19(27)13-7-9-14(10-8-13)22-18(26)12-29-20-23-17(25)11-16(21)24(20)15-5-3-2-4-6-15/h2-11H,12,21H2,1H3,(H,22,26).
What are the key properties of methyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 410.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1308533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).