2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine

C13H13N4+ — CID 124603534

IUPAC2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine
SMILESCc1nc2cc(-c3ccccc3)[nH]c2c(N)[nH+]1
InChIInChI=1S/C13H12N4/c1-8-15-11-7-10(9-5-3-2-4-6-9)17-12(11)13(14)16-8/h2-7,17H,1H3,(H2,14,15,16)/p+1
InChIKeyNPRSSMBPTKHWRU-UHFFFAOYSA-O
MW225.28 g/mol
LogP1.93
Rot. Bonds1

About 2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine

2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine (PubChem CID 124603534) has the molecular formula C13H13N4+ and a molecular weight of 225.28 g/mol. Its IUPAC name is 2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine.

Molecular Properties

Compound Name2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine
PubChem CID124603534
Molecular FormulaC13H13N4+
Molecular Weight225.28 g/mol
Exact Mass225.11
IUPAC Name2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine
SMILESCc1nc2cc(-c3ccccc3)[nH]c2c(N)[nH+]1
InChIInChI=1S/C13H12N4/c1-8-15-11-7-10(9-5-3-2-4-6-9)17-12(11)13(14)16-8/h2-7,17H,1H3,(H2,14,15,16)/p+1
InChIKeyNPRSSMBPTKHWRU-UHFFFAOYSA-O
XLogP1.93
TPSA68.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine?
The IUPAC name of 2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine (CID 124603534) is 2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine.
What is the SMILES notation for 2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine?
The canonical SMILES for 2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine is Cc1nc2cc(-c3ccccc3)[nH]c2c(N)[nH+]1.
What is the InChIKey of 2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine?
The InChIKey is NPRSSMBPTKHWRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N4/c1-8-15-11-7-10(9-5-3-2-4-6-9)17-12(11)13(14)16-8/h2-7,17H,1H3,(H2,14,15,16)/p+1.
What are the key properties of 2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine?
2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine has a molecular weight of 225.28 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine is sourced from PubChem (CID 124603534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).