2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

C13H13N3O3S — CID 114957567

IUPAC2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCc1ccncc1Cn1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C13H13N3O3S/c1-9-2-4-14-6-10(9)7-16-5-3-11(17)15-13(16)20-8-12(18)19/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyXKFOTWDKAVXQCB-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.17
Rot. Bonds5

About 2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 114957567) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID114957567
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCc1ccncc1Cn1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C13H13N3O3S/c1-9-2-4-14-6-10(9)7-16-5-3-11(17)15-13(16)20-8-12(18)19/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyXKFOTWDKAVXQCB-UHFFFAOYSA-N
XLogP1.17
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-oxo-1-(1,3-thiazol-2-ylmethyl)pyrimidin-2-yl]sulfanylacetic acid
CID 62402575
2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 114167625
2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402584
2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 63243473
2-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402942
2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 63315961
1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 114957834
2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403103
2-[1-[(2-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336596
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 29063574
2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403107
2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62404177

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 114957567) is 2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is Cc1ccncc1Cn1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is XKFOTWDKAVXQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-9-2-4-14-6-10(9)7-16-5-3-11(17)15-13(16)20-8-12(18)19/h2-6H,7-8H2,1H3,(H,18,19).
What are the key properties of 2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 291.33 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 114957567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).