butanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine

C15H17N3O5S — CID 52940488

IUPACbutanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine
SMILESCc1ccnc(S(=O)Cc2cccnc2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C11H11N3OS.C4H6O4/c1-9-4-6-13-11(14-9)16(15)8-10-3-2-5-12-7-10;5-3(6)1-2-4(7)8/h2-7H,8H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyMFTFFUCJJWIGSB-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.42
Rot. Bonds6

About butanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine

butanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine (PubChem CID 52940488) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is butanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine.

Molecular Properties

Compound Namebutanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine
PubChem CID52940488
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Namebutanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine
SMILESCc1ccnc(S(=O)Cc2cccnc2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C11H11N3OS.C4H6O4/c1-9-4-6-13-11(14-9)16(15)8-10-3-2-5-12-7-10;5-3(6)1-2-4(7)8/h2-7H,8H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyMFTFFUCJJWIGSB-UHFFFAOYSA-N
XLogP1.42
TPSA130.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.42
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
Butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine
CID 52945357
Butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine
CID 52947832
Butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine
CID 54583779
3,3-Dimethyl-1-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutan-2-one
CID 172444597
3-(4-Pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione
CID 2824450
2-{[4-(Pyridin-2-yl)pyrimidin-2-yl]sulfanyl}acetic acid
CID 58904911
4-(2-Fluoro-3-pyridinyl)-2-hexylsulfonylpyrimidine
CID 150245141
3-[(4-Pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfonyl]propanoic acid;2,2,2-trifluoroacetate
CID 154680032
3-[(4-Pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate
CID 154680053
2-(4-Pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid
CID 90989694
Ethyl 2-{[4-(pyridin-4-yl)pyrimidin-2-yl]sulfanyl}acetate
CID 123403386

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine?
The IUPAC name of butanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine (CID 52940488) is butanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine.
What is the SMILES notation for butanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine?
The canonical SMILES for butanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine is Cc1ccnc(S(=O)Cc2cccnc2)n1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine?
The InChIKey is MFTFFUCJJWIGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS.C4H6O4/c1-9-4-6-13-11(14-9)16(15)8-10-3-2-5-12-7-10;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;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine?
butanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine has a molecular weight of 351.38 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine is sourced from PubChem (CID 52940488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).