butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine

C14H15N3O4S — CID 54583779

IUPACbutanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine
SMILESO=C(O)CCC(=O)O.c1cnc(SCc2cccnc2)nc1
InChIInChI=1S/C10H9N3S.C4H6O4/c1-3-9(7-11-4-1)8-14-10-12-5-2-6-13-10;5-3(6)1-2-4(7)8/h1-7H,8H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyJZXFIHZWURNBMO-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.10
Rot. Bonds6

About butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine

butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine (PubChem CID 54583779) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine.

Molecular Properties

Compound Namebutanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine
PubChem CID54583779
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Namebutanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine
SMILESO=C(O)CCC(=O)O.c1cnc(SCc2cccnc2)nc1
InChIInChI=1S/C10H9N3S.C4H6O4/c1-3-9(7-11-4-1)8-14-10-12-5-2-6-13-10;5-3(6)1-2-4(7)8/h1-7H,8H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyJZXFIHZWURNBMO-UHFFFAOYSA-N
XLogP2.10
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Tasuldine
CID 65666
Ethyl 3-oxo-4-{[4-(3-pyridinyl)-2-pyrimidinyl]sulfanyl}butanoate
CID 608806
2-(Pyridin-3-ylmethylsulfanyl)pyrimidine;hydrochloride
CID 52942951
2-{[1-(Pyridin-3-yl)ethyl]sulfanyl}pyrimidine
CID 44367520
2-(Pyridin-3-ylmethylsulfinyl)pyrimidine;hydrochloride
CID 49860989
2-(Pyridin-4-ylmethylsulfanyl)pyrimidine;hydrochloride
CID 49860996
Butanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine
CID 52940488
Butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine
CID 52945357
Butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine
CID 52947832
2-[[4-(Carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 164615345
2-[[4-(Carboxymethylsulfanyl)-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 164628058
US10266493, Example 2HH
CID 54767890

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine?
The IUPAC name of butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine (CID 54583779) is butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine.
What is the SMILES notation for butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine?
The canonical SMILES for butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine is O=C(O)CCC(=O)O.c1cnc(SCc2cccnc2)nc1.
What is the InChIKey of butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine?
The InChIKey is JZXFIHZWURNBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S.C4H6O4/c1-3-9(7-11-4-1)8-14-10-12-5-2-6-13-10;5-3(6)1-2-4(7)8/h1-7H,8H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine?
butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine has a molecular weight of 321.36 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine is sourced from PubChem (CID 54583779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).