1-(3,4-dihydro-2H-chromen-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione

C17H16N2O3 — CID 90354696

IUPAC1-(3,4-dihydro-2H-chromen-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ncccn1)c1ccc2c(c1)CCCO2
InChIInChI=1S/C17H16N2O3/c20-14(5-6-15(21)17-18-8-2-9-19-17)12-4-7-16-13(11-12)3-1-10-22-16/h2,4,7-9,11H,1,3,5-6,10H2
InChIKeyGSAYGDFZWVCUDP-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.65
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione

1-(3,4-dihydro-2H-chromen-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione (PubChem CID 90354696) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione
PubChem CID90354696
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name1-(3,4-dihydro-2H-chromen-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ncccn1)c1ccc2c(c1)CCCO2
InChIInChI=1S/C17H16N2O3/c20-14(5-6-15(21)17-18-8-2-9-19-17)12-4-7-16-13(11-12)3-1-10-22-16/h2,4,7-9,11H,1,3,5-6,10H2
InChIKeyGSAYGDFZWVCUDP-UHFFFAOYSA-N
XLogP2.65
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione (CID 90354696) is 1-(3,4-dihydro-2H-chromen-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione is O=C(CCC(=O)c1ncccn1)c1ccc2c(c1)CCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione?
The InChIKey is GSAYGDFZWVCUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c20-14(5-6-15(21)17-18-8-2-9-19-17)12-4-7-16-13(11-12)3-1-10-22-16/h2,4,7-9,11H,1,3,5-6,10H2.
What are the key properties of 1-(3,4-dihydro-2H-chromen-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione?
1-(3,4-dihydro-2H-chromen-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione has a molecular weight of 296.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione is sourced from PubChem (CID 90354696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).