4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid

C17H22N4O4S — CID 44602154

IUPAC4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid
SMILESNc1nccc(NCCSCc2ccccc2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C13H16N4S.C4H6O4/c14-13-16-7-6-12(17-13)15-8-9-18-10-11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-7H,8-10H2,(H3,14,15,16,17);1-2H2,(H,5,6)(H,7,8)
InChIKeyAPZSHESZAJEFBK-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.34
Rot. Bonds9

About 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid

4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid (PubChem CID 44602154) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid.

Molecular Properties

Compound Name4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid
PubChem CID44602154
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid
SMILESNc1nccc(NCCSCc2ccccc2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C13H16N4S.C4H6O4/c14-13-16-7-6-12(17-13)15-8-9-18-10-11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-7H,8-10H2,(H3,14,15,16,17);1-2H2,(H,5,6)(H,7,8)
InChIKeyAPZSHESZAJEFBK-UHFFFAOYSA-N
XLogP2.34
TPSA138.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N4-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine
CID 4538323
Butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine
CID 52945357
3-[3-[[2-(Benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164624247
1-(3-(Benzylthio)propyl)-3-(pyrimidin-2-yl)urea
CID 18584263
4-[[2-(4-Phenylpiperidin-1-yl)pyrimidin-4-yl]amino]butanoic acid
CID 67757514
(2S)-2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid
CID 69052374
2-(Pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid
CID 69052378
5-[2-(3-Methylanilino)pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid
CID 71196969
2-Amino-6-[[4-(benzylamino)pyrimidin-2-yl]amino]hexanoic acid
CID 177180759
6-Amino-2-[4-(benzylamino)pyrimidin-2-yl]hexanoic acid
CID 177750609
2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
CID 47055667
3-Phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid
CID 55108485

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid?
The IUPAC name of 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid (CID 44602154) is 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid.
What is the SMILES notation for 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid?
The canonical SMILES for 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid is Nc1nccc(NCCSCc2ccccc2)n1.O=C(O)CCC(=O)O.
What is the InChIKey of 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid?
The InChIKey is APZSHESZAJEFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S.C4H6O4/c14-13-16-7-6-12(17-13)15-8-9-18-10-11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-7H,8-10H2,(H3,14,15,16,17);1-2H2,(H,5,6)(H,7,8).
What are the key properties of 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid?
4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid has a molecular weight of 378.45 g/mol, XLogP of 2.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid is sourced from PubChem (CID 44602154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).