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

C21H21N5O2 — CID 157240750

IUPACacetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine
SMILESCC(=O)O.Cc1ccc(-c2cc(Nc3ccnc(N)n3)cc3c2CN=C3)cc1
InChIInChI=1S/C19H17N5.C2H4O2/c1-12-2-4-13(5-3-12)16-9-15(8-14-10-21-11-17(14)16)23-18-6-7-22-19(20)24-18;1-2(3)4/h2-10H,11H2,1H3,(H3,20,22,23,24);1H3,(H,3,4)
InChIKeyXCEIQJAHXUUYGD-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.80
Rot. Bonds3

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

acetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine (PubChem CID 157240750) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is acetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Nameacetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine
PubChem CID157240750
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Nameacetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine
SMILESCC(=O)O.Cc1ccc(-c2cc(Nc3ccnc(N)n3)cc3c2CN=C3)cc1
InChIInChI=1S/C19H17N5.C2H4O2/c1-12-2-4-13(5-3-12)16-9-15(8-14-10-21-11-17(14)16)23-18-6-7-22-19(20)24-18;1-2(3)4/h2-10H,11H2,1H3,(H3,20,22,23,24);1H3,(H,3,4)
InChIKeyXCEIQJAHXUUYGD-UHFFFAOYSA-N
XLogP3.80
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of acetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine (CID 157240750) is acetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for acetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for acetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine is CC(=O)O.Cc1ccc(-c2cc(Nc3ccnc(N)n3)cc3c2CN=C3)cc1.
What is the InChIKey of acetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is XCEIQJAHXUUYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5.C2H4O2/c1-12-2-4-13(5-3-12)16-9-15(8-14-10-21-11-17(14)16)23-18-6-7-22-19(20)24-18;1-2(3)4/h2-10H,11H2,1H3,(H3,20,22,23,24);1H3,(H,3,4).
What are the key properties of acetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine?
acetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 375.43 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 157240750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).