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

C15H17N5O3 — CID 36781192

IUPAC2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESCCCCc1noc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)n1
InChIInChI=1S/C15H17N5O3/c1-2-3-6-12-17-13(23-18-12)9-20-14(21)10(8-16)11-5-4-7-19(11)15(20)22/h2-7,9H2,1H3
InChIKeyKRRDXXPXLPQKFM-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.60
Rot. Bonds5

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

2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 36781192) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
PubChem CID36781192
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESCCCCc1noc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)n1
InChIInChI=1S/C15H17N5O3/c1-2-3-6-12-17-13(23-18-12)9-20-14(21)10(8-16)11-5-4-7-19(11)15(20)22/h2-7,9H2,1H3
InChIKeyKRRDXXPXLPQKFM-UHFFFAOYSA-N
XLogP0.60
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-dimethyl-4-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile
CID 97008767
1,3-Dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile
CID 71880714
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
2-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 48056965
1,3-Dimethyl-2,4-dioxo-6-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 72149595
4-[2-(5-Ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 72149604
4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 95766169
4-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 95766170
1,3-dimethyl-2,4-dioxo-6-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 96011589
1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 96011590
1,3-dimethyl-4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile
CID 97008768
3-[(3-Butyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethylpyrimidin-4-one
CID 132360905

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (CID 36781192) is 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is CCCCc1noc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)n1.
What is the InChIKey of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The InChIKey is KRRDXXPXLPQKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-2-3-6-12-17-13(23-18-12)9-20-14(21)10(8-16)11-5-4-7-19(11)15(20)22/h2-7,9H2,1H3.
What are the key properties of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 315.33 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 36781192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).