3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile

C21H17ClN4O3 — CID 177214163

IUPAC3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESC=C/C=C(\C(=C)Cl)c1cc2c(o1)c(=O)n(-c1cncc(C)c1)c(=O)n2CCC#N
InChIInChI=1S/C21H17ClN4O3/c1-4-6-16(14(3)22)18-10-17-19(29-18)20(27)26(15-9-13(2)11-24-12-15)21(28)25(17)8-5-7-23/h4,6,9-12H,1,3,5,8H2,2H3/b16-6+
InChIKeyXAGMYSRNEOOYHJ-OMCISZLKSA-N
MW408.85 g/mol
LogP3.68
Rot. Bonds6

About 3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 177214163) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is 3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID177214163
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESC=C/C=C(\C(=C)Cl)c1cc2c(o1)c(=O)n(-c1cncc(C)c1)c(=O)n2CCC#N
InChIInChI=1S/C21H17ClN4O3/c1-4-6-16(14(3)22)18-10-17-19(29-18)20(27)26(15-9-13(2)11-24-12-15)21(28)25(17)8-5-7-23/h4,6,9-12H,1,3,5,8H2,2H3/b16-6+
InChIKeyXAGMYSRNEOOYHJ-OMCISZLKSA-N
XLogP3.68
TPSA93.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile (CID 177214163) is 3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile is C=C/C=C(\C(=C)Cl)c1cc2c(o1)c(=O)n(-c1cncc(C)c1)c(=O)n2CCC#N.
What is the InChIKey of 3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is XAGMYSRNEOOYHJ-OMCISZLKSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-4-6-16(14(3)22)18-10-17-19(29-18)20(27)26(15-9-13(2)11-24-12-15)21(28)25(17)8-5-7-23/h4,6,9-12H,1,3,5,8H2,2H3/b16-6+.
What are the key properties of 3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 408.85 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 177214163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).