1-[7-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)heptyl]-2,4-dioxopyrimidine-5-carbonitrile

C17H18N6O4 — CID 4194427

IUPAC1-[7-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)heptyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCCCCCCc2[nH]c(=O)[nH]c(=O)c2C#N)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N6O4/c18-8-11-10-23(17(27)22-14(11)24)7-5-3-1-2-4-6-13-12(9-19)15(25)21-16(26)20-13/h10H,1-7H2,(H,22,24,27)(H2,20,21,25,26)
InChIKeyCYIIEBDRIAXBCJ-UHFFFAOYSA-N
MW370.37 g/mol
LogP-0.15
Rot. Bonds8

About 1-[7-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)heptyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[7-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)heptyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 4194427) has the molecular formula C17H18N6O4 and a molecular weight of 370.37 g/mol. Its IUPAC name is 1-[7-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)heptyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[7-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)heptyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID4194427
Molecular FormulaC17H18N6O4
Molecular Weight370.37 g/mol
Exact Mass370.14
IUPAC Name1-[7-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)heptyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCCCCCCc2[nH]c(=O)[nH]c(=O)c2C#N)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N6O4/c18-8-11-10-23(17(27)22-14(11)24)7-5-3-1-2-4-6-13-12(9-19)15(25)21-16(26)20-13/h10H,1-7H2,(H,22,24,27)(H2,20,21,25,26)
InChIKeyCYIIEBDRIAXBCJ-UHFFFAOYSA-N
XLogP-0.15
TPSA168.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)heptyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[7-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)heptyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 4194427) is 1-[7-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)heptyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[7-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)heptyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[7-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)heptyl]-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(CCCCCCCc2[nH]c(=O)[nH]c(=O)c2C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-[7-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)heptyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is CYIIEBDRIAXBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4/c18-8-11-10-23(17(27)22-14(11)24)7-5-3-1-2-4-6-13-12(9-19)15(25)21-16(26)20-13/h10H,1-7H2,(H,22,24,27)(H2,20,21,25,26).
What are the key properties of 1-[7-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)heptyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[7-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)heptyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 370.37 g/mol, XLogP of -0.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)heptyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 4194427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).