5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine

C19H15N5O2 — CID 58513218

IUPAC5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine
SMILESCc1nc(N)nc(-c2ccc3c(c2)OCO3)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C19H15N5O2/c1-11-14(5-2-12-3-7-17(20)22-9-12)18(24-19(21)23-11)13-4-6-15-16(8-13)26-10-25-15/h3-4,6-9H,10H2,1H3,(H2,20,22)(H2,21,23,24)
InChIKeyFLLLSFREVCOXHC-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.14
Rot. Bonds1

About 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine

5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine (PubChem CID 58513218) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine
PubChem CID58513218
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine
SMILESCc1nc(N)nc(-c2ccc3c(c2)OCO3)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C19H15N5O2/c1-11-14(5-2-12-3-7-17(20)22-9-12)18(24-19(21)23-11)13-4-6-15-16(8-13)26-10-25-15/h3-4,6-9H,10H2,1H3,(H2,20,22)(H2,21,23,24)
InChIKeyFLLLSFREVCOXHC-UHFFFAOYSA-N
XLogP2.14
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine with MolForge

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Related Compounds

5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide
CID 58513217
methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate
CID 58513426
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrimidin-2-amine
CID 58513326
2-(1,3-benzodioxol-5-yl)-5-methylpyridin-3-amine
CID 83918218
4-(6-methoxy-3-pyridinyl)-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-2-amine
CID 143932920
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide
CID 58235286
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-cyanophenyl)pyridine-3-carbonitrile
CID 5120562
4-(1,3-benzodioxol-5-yl)pyridin-2-amine
CID 50951571
4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine
CID 146252856
5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-amine
CID 82472014
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 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine?
The IUPAC name of 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine (CID 58513218) is 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine.
What is the SMILES notation for 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine?
The canonical SMILES for 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine is Cc1nc(N)nc(-c2ccc3c(c2)OCO3)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine?
The InChIKey is FLLLSFREVCOXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c1-11-14(5-2-12-3-7-17(20)22-9-12)18(24-19(21)23-11)13-4-6-15-16(8-13)26-10-25-15/h3-4,6-9H,10H2,1H3,(H2,20,22)(H2,21,23,24).
What are the key properties of 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine?
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine has a molecular weight of 345.36 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine is sourced from PubChem (CID 58513218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).