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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Related Compounds

(6,7-Dimethoxyquinazolin-4-yl)-(4-methoxyphenyl)methanone
CID 14943631
(2E)-1-(3,4-Dimethoxyphenyl)-3-[(5-methylpyridin-2-YL)amino]prop-2-EN-1-one
CID 841158
(3,4-Dimethoxyphenyl){1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]piperidin-3-yl}methanone
CID 16187594
[2-(3-Hydroxy-4-methylphenyl)pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 166625982
1-[3-Methoxy-4-(2-pyrimidinyloxy)phenyl]-1-ethanone
CID 2608255
(6-Phenylpyrimidin-4-yl)(3,4,5-trimethoxyphenyl)methanone
CID 53364049
(6-Pyrimidin-5-yl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methanone
CID 155515946
N-[7-(3,4-dimethoxyphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2900156
1-(3,4-Dimethoxyphenyl)-2-{[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl}ethan-1-one
CID 4644206
(2,4-Diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone
CID 44573530
(2-Chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone
CID 129908369
US9856220, Example 139
CID 89542013

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).