sodium 3-methyl-2,4-dioxo-1H-pyrimidin-6-olate

C5H5N2NaO3 — CID 23704376

IUPACsodium 3-methyl-2,4-dioxo-1H-pyrimidin-6-olate
SMILESCn1c(=O)cc([O-])[nH]c1=O.[Na+]
InChIInChI=1S/C5H6N2O3.Na/c1-7-4(9)2-3(8)6-5(7)10;/h2,8H,1H3,(H,6,10);/q;+1/p-1
InChIKeyMSZNBVFNDMWTDR-UHFFFAOYSA-M
MW164.10 g/mol
LogP-4.85
Rot. Bonds

About sodium 3-methyl-2,4-dioxo-1H-pyrimidin-6-olate

sodium 3-methyl-2,4-dioxo-1H-pyrimidin-6-olate (PubChem CID 23704376) has the molecular formula C5H5N2NaO3 and a molecular weight of 164.10 g/mol. Its IUPAC name is sodium 3-methyl-2,4-dioxo-1H-pyrimidin-6-olate.

Molecular Properties

Compound Namesodium 3-methyl-2,4-dioxo-1H-pyrimidin-6-olate
PubChem CID23704376
Molecular FormulaC5H5N2NaO3
Molecular Weight164.10 g/mol
Exact Mass164.02
IUPAC Namesodium 3-methyl-2,4-dioxo-1H-pyrimidin-6-olate
SMILESCn1c(=O)cc([O-])[nH]c1=O.[Na+]
InChIInChI=1S/C5H6N2O3.Na/c1-7-4(9)2-3(8)6-5(7)10;/h2,8H,1H3,(H,6,10);/q;+1/p-1
InChIKeyMSZNBVFNDMWTDR-UHFFFAOYSA-M
XLogP-4.85
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.10
LogP ≤ 5-4.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-6-[12-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]dodecylamino]-1H-pyrimidine-2,4-dione
CID 13161715
6-[amino(ethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione
CID 824291
6-[[(2S)-butan-2-yl]amino]-3-methyl-1H-pyrimidine-2,4-dione
CID 129499114
6-(cyclohexylamino)-3-methyl-1H-pyrimidine-2,4-dione
CID 777243
ethyl 3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 130005141
3-methyl-6-[methyl-(2,2,2-trifluoroethylideneamino)amino]-1H-pyrimidine-2,4-dione
CID 90747505
6-amino-5-iodo-3-methyl-1H-pyrimidine-2,4-dione;6-amino-3-methyl-1H-pyrimidine-2,4-dione
CID 174242964
6-(dodecylamino)-3-methyl-1H-pyrimidine-2,4-dione
CID 12782102
6-(2-cyclopentylethyl)-3-methyl-1H-pyrimidine-2,4-dione
CID 122239022
6-(3-hydroxypyrrolidin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione
CID 56770229
6-amino-3-methyl-5-nitroso-1H-pyrimidine-2,4-dione;6-amino-3-methyl-1H-pyrimidine-2,4-dione
CID 160869294
N-(2,4-difluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 1471117

Frequently Asked Questions

What is the IUPAC name of sodium 3-methyl-2,4-dioxo-1H-pyrimidin-6-olate?
The IUPAC name of sodium 3-methyl-2,4-dioxo-1H-pyrimidin-6-olate (CID 23704376) is sodium 3-methyl-2,4-dioxo-1H-pyrimidin-6-olate.
What is the SMILES notation for sodium 3-methyl-2,4-dioxo-1H-pyrimidin-6-olate?
The canonical SMILES for sodium 3-methyl-2,4-dioxo-1H-pyrimidin-6-olate is Cn1c(=O)cc([O-])[nH]c1=O.[Na+].
What is the InChIKey of sodium 3-methyl-2,4-dioxo-1H-pyrimidin-6-olate?
The InChIKey is MSZNBVFNDMWTDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6N2O3.Na/c1-7-4(9)2-3(8)6-5(7)10;/h2,8H,1H3,(H,6,10);/q;+1/p-1.
What are the key properties of sodium 3-methyl-2,4-dioxo-1H-pyrimidin-6-olate?
sodium 3-methyl-2,4-dioxo-1H-pyrimidin-6-olate has a molecular weight of 164.10 g/mol, XLogP of -4.85, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methyl-2,4-dioxo-1H-pyrimidin-6-olate is sourced from PubChem (CID 23704376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).