2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide

C17H16N4O3 — CID 9355085

IUPAC2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c1
InChIInChI=1S/C17H16N4O3/c1-11-4-2-5-12(8-11)19-15(22)10-21-16(23)13(9-18)14-6-3-7-20(14)17(21)24/h2,4-5,8H,3,6-7,10H2,1H3,(H,19,22)
InChIKeyPLRMKEZRABBBMM-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.77
Rot. Bonds3

About 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide

2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide (PubChem CID 9355085) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide
PubChem CID9355085
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c1
InChIInChI=1S/C17H16N4O3/c1-11-4-2-5-12(8-11)19-15(22)10-21-16(23)13(9-18)14-6-3-7-20(14)17(21)24/h2,4-5,8H,3,6-7,10H2,1H3,(H,19,22)
InChIKeyPLRMKEZRABBBMM-UHFFFAOYSA-N
XLogP0.77
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 8852721
N-(4-bromo-2-methylphenyl)-2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)acetamide
CID 8982165
2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-N-(3-methylphenyl)acetamide
CID 22424061
2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(2-cyclopentylpyrazol-3-yl)acetamide
CID 38962277
2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272
2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 8982383
N-(3-bromophenyl)-2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetamide
CID 126417064
N-(3-chlorophenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide
CID 91810076
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methylphenyl)acetamide
CID 26914167
2-(2-methyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-(3-methylphenyl)acetamide
CID 7748031
2-(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 25387398
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide
CID 78896555

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide (CID 9355085) is 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c1.
What is the InChIKey of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide?
The InChIKey is PLRMKEZRABBBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-11-4-2-5-12(8-11)19-15(22)10-21-16(23)13(9-18)14-6-3-7-20(14)17(21)24/h2,4-5,8H,3,6-7,10H2,1H3,(H,19,22).
What are the key properties of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide?
2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide has a molecular weight of 324.34 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 9355085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).