butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine

C14H17N5O4S — CID 52945357

IUPACbutanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2cccnc2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C10H11N5S.C4H6O4/c11-8-4-9(12)15-10(14-8)16-6-7-2-1-3-13-5-7;5-3(6)1-2-4(7)8/h1-5H,6H2,(H4,11,12,14,15);1-2H2,(H,5,6)(H,7,8)
InChIKeyMXTGYZLHOBBVAZ-UHFFFAOYSA-N
MW351.39 g/mol
LogP1.26
Rot. Bonds6

About butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine

butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine (PubChem CID 52945357) has the molecular formula C14H17N5O4S and a molecular weight of 351.39 g/mol. Its IUPAC name is butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Namebutanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine
PubChem CID52945357
Molecular FormulaC14H17N5O4S
Molecular Weight351.39 g/mol
Exact Mass351.10
IUPAC Namebutanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2cccnc2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C10H11N5S.C4H6O4/c11-8-4-9(12)15-10(14-8)16-6-7-2-1-3-13-5-7;5-3(6)1-2-4(7)8/h1-5H,6H2,(H4,11,12,14,15);1-2H2,(H,5,6)(H,7,8)
InChIKeyMXTGYZLHOBBVAZ-UHFFFAOYSA-N
XLogP1.26
TPSA165.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-Pyridylmethylthio)pyrimidine-4,6-diamine
CID 845593
4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid
CID 44602154
2-(Pyridin-3-ylmethylsulfanyl)pyrimidin-4-amine
CID 23294023
Butanedioic acid;4-methyl-2-(pyridin-3-ylmethylsulfinyl)pyrimidine
CID 52940488
Butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine
CID 52947832
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
2-[[4-(Carboxymethylsulfanyl)-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 164628058
3-[(4-Pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate
CID 154680051
2-(4-Pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid
CID 90989694
2-(4-Pyridin-4-ylpyrimidin-2-yl)sulfanylacetic acid
CID 123462600
2-(pyrimidin-2-ylthio)-N-[5-(trifluoromethyl)pyridin-2-yl]acetamide
CID 87047947

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine?
The IUPAC name of butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine (CID 52945357) is butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine.
What is the SMILES notation for butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine?
The canonical SMILES for butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine is Nc1cc(N)nc(SCc2cccnc2)n1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine?
The InChIKey is MXTGYZLHOBBVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5S.C4H6O4/c11-8-4-9(12)15-10(14-8)16-6-7-2-1-3-13-5-7;5-3(6)1-2-4(7)8/h1-5H,6H2,(H4,11,12,14,15);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine?
butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine has a molecular weight of 351.39 g/mol, XLogP of 1.26, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 52945357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).