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

C18H16Cl2N4O3 — CID 8981652

IUPAC2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2N4O3/c1-10(11-4-5-13(19)14(20)7-11)22-16(25)9-24-17(26)12(8-21)15-3-2-6-23(15)18(24)27/h4-5,7,10H,2-3,6,9H2,1H3,(H,22,25)/t10-/m1/s1
InChIKeyJXILHSJUAVWWQY-SNVBAGLBSA-N
MW407.26 g/mol
LogP2.01
Rot. Bonds4

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

2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]acetamide (PubChem CID 8981652) has the molecular formula C18H16Cl2N4O3 and a molecular weight of 407.26 g/mol. Its IUPAC name is 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]acetamide
PubChem CID8981652
Molecular FormulaC18H16Cl2N4O3
Molecular Weight407.26 g/mol
Exact Mass406.06
IUPAC Name2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2N4O3/c1-10(11-4-5-13(19)14(20)7-11)22-16(25)9-24-17(26)12(8-21)15-3-2-6-23(15)18(24)27/h4-5,7,10H,2-3,6,9H2,1H3,(H,22,25)/t10-/m1/s1
InChIKeyJXILHSJUAVWWQY-SNVBAGLBSA-N
XLogP2.01
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]acetamide with MolForge

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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-[(1R)-1-(3,4-dichlorophenyl)ethyl]acetamide?
The IUPAC name of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]acetamide (CID 8981652) is 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]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-[(1R)-1-(3,4-dichlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]acetamide is C[C@@H](NC(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]acetamide?
The InChIKey is JXILHSJUAVWWQY-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16Cl2N4O3/c1-10(11-4-5-13(19)14(20)7-11)22-16(25)9-24-17(26)12(8-21)15-3-2-6-23(15)18(24)27/h4-5,7,10H,2-3,6,9H2,1H3,(H,22,25)/t10-/m1/s1.
What are the key properties of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]acetamide?
2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]acetamide has a molecular weight of 407.26 g/mol, XLogP of 2.01, 4 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-[(1R)-1-(3,4-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 8981652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).