N-[6-[2-(1,3-benzodioxol-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine

C16H10N4O2 — CID 144964216

IUPACN-[6-[2-(1,3-benzodioxol-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine
SMILESC=Nc1ncnc2[nH]c(C#Cc3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C16H10N4O2/c1-17-15-12-7-11(20-16(12)19-8-18-15)4-2-10-3-5-13-14(6-10)22-9-21-13/h3,5-8H,1,9H2,(H,18,19,20)
InChIKeyNSMBSQACRNPLBJ-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.42
Rot. Bonds1

About N-[6-[2-(1,3-benzodioxol-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine

N-[6-[2-(1,3-benzodioxol-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine (PubChem CID 144964216) has the molecular formula C16H10N4O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-[6-[2-(1,3-benzodioxol-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine.

Molecular Properties

Compound NameN-[6-[2-(1,3-benzodioxol-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine
PubChem CID144964216
Molecular FormulaC16H10N4O2
Molecular Weight290.28 g/mol
Exact Mass290.08
IUPAC NameN-[6-[2-(1,3-benzodioxol-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine
SMILESC=Nc1ncnc2[nH]c(C#Cc3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C16H10N4O2/c1-17-15-12-7-11(20-16(12)19-8-18-15)4-2-10-3-5-13-14(6-10)22-9-21-13/h3,5-8H,1,9H2,(H,18,19,20)
InChIKeyNSMBSQACRNPLBJ-UHFFFAOYSA-N
XLogP2.42
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
2-(1,3-benzodioxol-5-yl)ethynyl-trimethylsilane
CID 10911026
3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol
CID 11137646
7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
CID 69292433
4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol
CID 134862576
5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
CID 71360276
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 171920339
5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628
3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine
CID 16736025

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(1,3-benzodioxol-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine?
The IUPAC name of N-[6-[2-(1,3-benzodioxol-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine (CID 144964216) is N-[6-[2-(1,3-benzodioxol-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine.
What is the SMILES notation for N-[6-[2-(1,3-benzodioxol-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine?
The canonical SMILES for N-[6-[2-(1,3-benzodioxol-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine is C=Nc1ncnc2[nH]c(C#Cc3ccc4c(c3)OCO4)cc12.
What is the InChIKey of N-[6-[2-(1,3-benzodioxol-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine?
The InChIKey is NSMBSQACRNPLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2/c1-17-15-12-7-11(20-16(12)19-8-18-15)4-2-10-3-5-13-14(6-10)22-9-21-13/h3,5-8H,1,9H2,(H,18,19,20).
What are the key properties of N-[6-[2-(1,3-benzodioxol-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine?
N-[6-[2-(1,3-benzodioxol-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine has a molecular weight of 290.28 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(1,3-benzodioxol-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine is sourced from PubChem (CID 144964216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).