2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]acetic acid

C11H13N3O2S — CID 82244984

IUPAC2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]acetic acid
SMILESO=C(O)CSc1ncccc1C1=NCCCN1
InChIInChI=1S/C11H13N3O2S/c15-9(16)7-17-11-8(3-1-4-14-11)10-12-5-2-6-13-10/h1,3-4H,2,5-7H2,(H,12,13)(H,15,16)
InChIKeyKGHKHUKBPMNYKR-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.00
Rot. Bonds4

About 2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]acetic acid

2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 82244984) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]acetic acid
PubChem CID82244984
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]acetic acid
SMILESO=C(O)CSc1ncccc1C1=NCCCN1
InChIInChI=1S/C11H13N3O2S/c15-9(16)7-17-11-8(3-1-4-14-11)10-12-5-2-6-13-10/h1,3-4H,2,5-7H2,(H,12,13)(H,15,16)
InChIKeyKGHKHUKBPMNYKR-UHFFFAOYSA-N
XLogP1.00
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]ethanol
CID 82243481
3-[[3-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]sulfanyl]propane-1,2-diol
CID 82245188
3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid
CID 82244461
1-morpholin-4-yl-2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]oxy]ethanone
CID 82252518
[1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol
CID 82247966
2-[(3-carbamoyl-2-pyridinyl)sulfanyl]acetic acid
CID 24707226
2-[2-(pyridin-4-ylmethoxy)-3-pyridinyl]-1,4,5,6-tetrahydropyrimidine
CID 82247194
3-phenoxy-N-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]propanamide
CID 82240192
2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid
CID 97032554
2-[(3-pyridin-4-ylsulfanyl-2-pyridinyl)sulfanyl]acetic acid
CID 141192059
2-(4,5-dihydro-1H-imidazol-2-yl)benzoic acid
CID 22227306
2-[(3-carbamimidoyl-2-pyridinyl)sulfanyl]acetic acid
CID 82240600

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]acetic acid (CID 82244984) is 2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]acetic acid is O=C(O)CSc1ncccc1C1=NCCCN1.
What is the InChIKey of 2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is KGHKHUKBPMNYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c15-9(16)7-17-11-8(3-1-4-14-11)10-12-5-2-6-13-10/h1,3-4H,2,5-7H2,(H,12,13)(H,15,16).
What are the key properties of 2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]acetic acid?
2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 251.31 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 82244984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).