1,3-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

C14H15N5O3 — CID 36781199

IUPAC1,3-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESCCCc1noc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)n1
InChIInChI=1S/C14H15N5O3/c1-2-4-11-16-12(22-17-11)8-19-13(20)9(7-15)10-5-3-6-18(10)14(19)21/h2-6,8H2,1H3
InChIKeyUAZAYXVHESRHHO-UHFFFAOYSA-N
MW301.31 g/mol
LogP0.21
Rot. Bonds4

About 1,3-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

1,3-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 36781199) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 1,3-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name1,3-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
PubChem CID36781199
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name1,3-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESCCCc1noc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)n1
InChIInChI=1S/C14H15N5O3/c1-2-4-11-16-12(22-17-11)8-19-13(20)9(7-15)10-5-3-6-18(10)14(19)21/h2-6,8H2,1H3
InChIKeyUAZAYXVHESRHHO-UHFFFAOYSA-N
XLogP0.21
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The IUPAC name of 1,3-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (CID 36781199) is 1,3-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.
What is the SMILES notation for 1,3-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The canonical SMILES for 1,3-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is CCCc1noc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)n1.
What is the InChIKey of 1,3-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The InChIKey is UAZAYXVHESRHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-2-4-11-16-12(22-17-11)8-19-13(20)9(7-15)10-5-3-6-18(10)14(19)21/h2-6,8H2,1H3.
What are the key properties of 1,3-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
1,3-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 301.31 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 36781199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).