potassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate

C23H20KN3O3 — CID 23719645

IUPACpotassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate
SMILESCc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3C(=O)[O-])cc1)C(=O)CC2.[K+]
InChIInChI=1S/C23H21N3O3.K/c1-14-18-11-12-21(27)26(22(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)23(28)29;/h3-10H,11-13H2,1-2H3,(H,28,29);/q;+1/p-1
InChIKeySJLUSJJVURDIRZ-UHFFFAOYSA-M
MW425.53 g/mol
LogP-0.39
Rot. Bonds4

About potassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate

potassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate (PubChem CID 23719645) has the molecular formula C23H20KN3O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is potassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Namepotassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate
PubChem CID23719645
Molecular FormulaC23H20KN3O3
Molecular Weight425.53 g/mol
Exact Mass425.11
IUPAC Namepotassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate
SMILESCc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3C(=O)[O-])cc1)C(=O)CC2.[K+]
InChIInChI=1S/C23H21N3O3.K/c1-14-18-11-12-21(27)26(22(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)23(28)29;/h3-10H,11-13H2,1-2H3,(H,28,29);/q;+1/p-1
InChIKeySJLUSJJVURDIRZ-UHFFFAOYSA-M
XLogP-0.39
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze potassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate with MolForge

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Related Compounds

4'-[[[5,6,7,8-Tetrahydro-2-(trifluoromethyl)-4-quinazolinyl]amino]methyl][1,1'-biphenyl]-2-carboxylic acid
CID 9846535
methyl 4-[(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3(4H)-yl)methyl]benzoate
CID 16029366
1-Benzyl-3-methyl-2,4-dioxo-7-phenylpyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 9319232
N,N,2-trimethyl-7-(4-propylbenzoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56893259
4-[6-Methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
CID 110112218
4-[2-Methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
CID 110112219
2-[2-(1-Acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid
CID 118740303
2-[2-(1-Acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]benzoic acid
CID 118740305
2-[6-Methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118740326
2-[6-Methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118740333
4-[2-Methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118740399
4-[6-Methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118741493

Frequently Asked Questions

What is the IUPAC name of potassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate?
The IUPAC name of potassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate (CID 23719645) is potassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate.
What is the SMILES notation for potassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate?
The canonical SMILES for potassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate is Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3C(=O)[O-])cc1)C(=O)CC2.[K+].
What is the InChIKey of potassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate?
The InChIKey is SJLUSJJVURDIRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21N3O3.K/c1-14-18-11-12-21(27)26(22(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)23(28)29;/h3-10H,11-13H2,1-2H3,(H,28,29);/q;+1/p-1.
What are the key properties of potassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate?
potassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate has a molecular weight of 425.53 g/mol, XLogP of -0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 23719645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).