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

C16H21N5O4 — CID 8982085

IUPAC2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylbutylcarbamoyl)acetamide
SMILESCC(C)CCNC(=O)NC(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2
InChIInChI=1S/C16H21N5O4/c1-10(2)5-6-18-15(24)19-13(22)9-21-14(23)11(8-17)12-4-3-7-20(12)16(21)25/h10H,3-7,9H2,1-2H3,(H2,18,19,22,24)
InChIKeySWCBANFRTPZEJL-UHFFFAOYSA-N
MW347.38 g/mol
LogP-0.30
Rot. Bonds5

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

2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylbutylcarbamoyl)acetamide (PubChem CID 8982085) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 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-methylbutylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylbutylcarbamoyl)acetamide
PubChem CID8982085
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylbutylcarbamoyl)acetamide
SMILESCC(C)CCNC(=O)NC(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2
InChIInChI=1S/C16H21N5O4/c1-10(2)5-6-18-15(24)19-13(22)9-21-14(23)11(8-17)12-4-3-7-20(12)16(21)25/h10H,3-7,9H2,1-2H3,(H2,18,19,22,24)
InChIKeySWCBANFRTPZEJL-UHFFFAOYSA-N
XLogP-0.30
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methylbutylcarbamoyl)acetamide?
The IUPAC name of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylbutylcarbamoyl)acetamide (CID 8982085) is 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylbutylcarbamoyl)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-methylbutylcarbamoyl)acetamide?
The canonical SMILES for 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylbutylcarbamoyl)acetamide is CC(C)CCNC(=O)NC(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2.
What is the InChIKey of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylbutylcarbamoyl)acetamide?
The InChIKey is SWCBANFRTPZEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-10(2)5-6-18-15(24)19-13(22)9-21-14(23)11(8-17)12-4-3-7-20(12)16(21)25/h10H,3-7,9H2,1-2H3,(H2,18,19,22,24).
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-methylbutylcarbamoyl)acetamide?
2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylbutylcarbamoyl)acetamide has a molecular weight of 347.38 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylbutylcarbamoyl)acetamide is sourced from PubChem (CID 8982085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).