2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide

C19H16FN5O3S — CID 57392692

IUPAC2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n(C)c1=O
InChIInChI=1S/C19H16FN5O3S/c1-23-14-7-8-25(16(14)17(27)24(2)19(23)28)9-15(26)22-18-21-13(10-29-18)11-3-5-12(20)6-4-11/h3-8,10H,9H2,1-2H3,(H,21,22,26)
InChIKeyXXAJTWFMFVVGIN-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.94
Rot. Bonds4

About 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide

2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 57392692) has the molecular formula C19H16FN5O3S and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID57392692
Molecular FormulaC19H16FN5O3S
Molecular Weight413.43 g/mol
Exact Mass413.10
IUPAC Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n(C)c1=O
InChIInChI=1S/C19H16FN5O3S/c1-23-14-7-8-25(16(14)17(27)24(2)19(23)28)9-15(26)22-18-21-13(10-29-18)11-3-5-12(20)6-4-11/h3-8,10H,9H2,1-2H3,(H,21,22,26)
InChIKeyXXAJTWFMFVVGIN-UHFFFAOYSA-N
XLogP1.94
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 5280251
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-(4-methylthiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280250
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-1,3-thiazole-4-carboxamide
CID 25190512
Indole-based 6-membered lactam, 4f
CID 44143552
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CID 71597197
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2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 5029397
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 9114840
3-Benzoylamino-pyridine-2-carboxylic acid thiazol-2-ylamide
CID 11045566
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (CID 57392692) is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is Cn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is XXAJTWFMFVVGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3S/c1-23-14-7-8-25(16(14)17(27)24(2)19(23)28)9-15(26)22-18-21-13(10-29-18)11-3-5-12(20)6-4-11/h3-8,10H,9H2,1-2H3,(H,21,22,26).
What are the key properties of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 413.43 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 57392692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).