butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine

C15H17N3O4S — CID 52947832

IUPACbutanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine
SMILESCc1ccc(CSc2ncccn2)cn1.O=C(O)CCC(=O)O
InChIInChI=1S/C11H11N3S.C4H6O4/c1-9-3-4-10(7-14-9)8-15-11-12-5-2-6-13-11;5-3(6)1-2-4(7)8/h2-7H,8H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyLKCHKYJAYHGXDF-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.41
Rot. Bonds6

About butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine

butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine (PubChem CID 52947832) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Namebutanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine
PubChem CID52947832
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Namebutanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine
SMILESCc1ccc(CSc2ncccn2)cn1.O=C(O)CCC(=O)O
InChIInChI=1S/C11H11N3S.C4H6O4/c1-9-3-4-10(7-14-9)8-15-11-12-5-2-6-13-11;5-3(6)1-2-4(7)8/h2-7H,8H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyLKCHKYJAYHGXDF-UHFFFAOYSA-N
XLogP2.41
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-oxo-4-{[4-(3-pyridinyl)-2-pyrimidinyl]sulfanyl}butanoate
CID 608806
Benzeneacetic acid, alpha-((4-methyl-2-pyrimidinyl)thio)-
CID 617958
4,6-Dimethyl-2-(2-pyridin-4-ylethylsulfanyl)pyrimidine
CID 652518
4,6-Dimethyl-2-(2-pyridin-4-yl-ethylsulfanyl)-pyrimidine
CID 5307517
2-[1-(6-Methyl-3-pyridinyl)ethylsulfanyl]pyrimidine
CID 44367485
4-Methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidine;hydrochloride
CID 49860972
4,6-Dimethyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidine;hydrochloride
CID 49860973
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-(pyridin-3-ylmethylsulfanyl)pyrimidine
CID 54583779
2-[[4-(Carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 164615345
3,3-Dimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutan-2-one
CID 172444597

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine?
The IUPAC name of butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine (CID 52947832) is butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine?
The canonical SMILES for butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine is Cc1ccc(CSc2ncccn2)cn1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine?
The InChIKey is LKCHKYJAYHGXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S.C4H6O4/c1-9-3-4-10(7-14-9)8-15-11-12-5-2-6-13-11;5-3(6)1-2-4(7)8/h2-7H,8H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine?
butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine has a molecular weight of 335.39 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 52947832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).