4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine

C20H15N5 — CID 153246984

IUPAC4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2ccc3c(c2)C(C#Cc2ccccc2)=NC3)n1
InChIInChI=1S/C20H15N5/c21-20-22-11-10-19(25-20)24-16-8-7-15-13-23-18(17(15)12-16)9-6-14-4-2-1-3-5-14/h1-5,7-8,10-12H,13H2,(H3,21,22,24,25)
InChIKeyWSOMUHLNFUBSNZ-UHFFFAOYSA-N
MW325.38 g/mol
LogP3.16
Rot. Bonds2

About 4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine

4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine (PubChem CID 153246984) has the molecular formula C20H15N5 and a molecular weight of 325.38 g/mol. Its IUPAC name is 4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine
PubChem CID153246984
Molecular FormulaC20H15N5
Molecular Weight325.38 g/mol
Exact Mass325.13
IUPAC Name4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2ccc3c(c2)C(C#Cc2ccccc2)=NC3)n1
InChIInChI=1S/C20H15N5/c21-20-22-11-10-19(25-20)24-16-8-7-15-13-23-18(17(15)12-16)9-6-14-4-2-1-3-5-14/h1-5,7-8,10-12H,13H2,(H3,21,22,24,25)
InChIKeyWSOMUHLNFUBSNZ-UHFFFAOYSA-N
XLogP3.16
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone
CID 158561044
4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 159350665
acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 159350664
1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone
CID 159039793
1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(2H-benzotriazol-5-yl)ethanone
CID 161128822
5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione
CID 80760234
4-N-(4-amino-3-methylphenyl)pyrimidine-2,4-diamine
CID 143557696
1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone
CID 158280140
4-N-(4-bromo-3-fluorophenyl)pyrimidine-2,4-diamine
CID 80843375
4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine
CID 80755292
4-N-(3-chloro-2H-indazol-5-yl)pyrimidine-2,4-diamine
CID 59024384
2-[3-[(2-aminopyrimidin-4-yl)amino]anilino]ethanol
CID 91537514

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine (CID 153246984) is 4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine is Nc1nccc(Nc2ccc3c(c2)C(C#Cc2ccccc2)=NC3)n1.
What is the InChIKey of 4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is WSOMUHLNFUBSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5/c21-20-22-11-10-19(25-20)24-16-8-7-15-13-23-18(17(15)12-16)9-6-14-4-2-1-3-5-14/h1-5,7-8,10-12H,13H2,(H3,21,22,24,25).
What are the key properties of 4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine?
4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 325.38 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 153246984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).