1-(3,4-dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione

C16H16N2O4 — CID 90354684

IUPAC1-(3,4-dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccncn2)cc1OC
InChIInChI=1S/C16H16N2O4/c1-21-15-6-3-11(9-16(15)22-2)13(19)4-5-14(20)12-7-8-17-10-18-12/h3,6-10H,4-5H2,1-2H3
InChIKeyADPRXFMXLGPKDN-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.34
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione

1-(3,4-dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione (PubChem CID 90354684) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione
PubChem CID90354684
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name1-(3,4-dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccncn2)cc1OC
InChIInChI=1S/C16H16N2O4/c1-21-15-6-3-11(9-16(15)22-2)13(19)4-5-14(20)12-7-8-17-10-18-12/h3,6-10H,4-5H2,1-2H3
InChIKeyADPRXFMXLGPKDN-UHFFFAOYSA-N
XLogP2.34
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione (CID 90354684) is 1-(3,4-dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccncn2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione?
The InChIKey is ADPRXFMXLGPKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-21-15-6-3-11(9-16(15)22-2)13(19)4-5-14(20)12-7-8-17-10-18-12/h3,6-10H,4-5H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione?
1-(3,4-dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione has a molecular weight of 300.31 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione is sourced from PubChem (CID 90354684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).