acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine

C24H27N5O6S — CID 159948025

IUPACacetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
SMILESCC(=O)O.CC(=O)O.CS(=O)(=O)Cc1cccc(-c2cc(Nc3ccnc(N)n3)cc3c2CN=C3)c1
InChIInChI=1S/C20H19N5O2S.2C2H4O2/c1-28(26,27)12-13-3-2-4-14(7-13)17-9-16(8-15-10-22-11-18(15)17)24-19-5-6-23-20(21)25-19;2*1-2(3)4/h2-10H,11-12H2,1H3,(H3,21,23,24,25);2*1H3,(H,3,4)
InChIKeyZZGGNQDONGZNLZ-UHFFFAOYSA-N
MW513.58 g/mol
LogP3.13
Rot. Bonds5

About acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine

acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine (PubChem CID 159948025) has the molecular formula C24H27N5O6S and a molecular weight of 513.58 g/mol. Its IUPAC name is acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Nameacetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
PubChem CID159948025
Molecular FormulaC24H27N5O6S
Molecular Weight513.58 g/mol
Exact Mass513.17
IUPAC Nameacetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
SMILESCC(=O)O.CC(=O)O.CS(=O)(=O)Cc1cccc(-c2cc(Nc3ccnc(N)n3)cc3c2CN=C3)c1
InChIInChI=1S/C20H19N5O2S.2C2H4O2/c1-28(26,27)12-13-3-2-4-14(7-13)17-9-16(8-15-10-22-11-18(15)17)24-19-5-6-23-20(21)25-19;2*1-2(3)4/h2-10H,11-12H2,1H3,(H3,21,23,24,25);2*1H3,(H,3,4)
InChIKeyZZGGNQDONGZNLZ-UHFFFAOYSA-N
XLogP3.13
TPSA184.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine (CID 159948025) is acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine is CC(=O)O.CC(=O)O.CS(=O)(=O)Cc1cccc(-c2cc(Nc3ccnc(N)n3)cc3c2CN=C3)c1.
What is the InChIKey of acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is ZZGGNQDONGZNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S.2C2H4O2/c1-28(26,27)12-13-3-2-4-14(7-13)17-9-16(8-15-10-22-11-18(15)17)24-19-5-6-23-20(21)25-19;2*1-2(3)4/h2-10H,11-12H2,1H3,(H3,21,23,24,25);2*1H3,(H,3,4).
What are the key properties of acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine?
acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 513.58 g/mol, XLogP of 3.13, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159948025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).