N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C12H18N4 — CID 155187441

IUPACN-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCCNc1ncnc2[nH]c(CC)cc12
InChIInChI=1S/C12H18N4/c1-3-5-6-13-11-10-7-9(4-2)16-12(10)15-8-14-11/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16)
InChIKeyDEHAXLRJOJWETQ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.73
Rot. Bonds5

About N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155187441) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155187441
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC NameN-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCCNc1ncnc2[nH]c(CC)cc12
InChIInChI=1S/C12H18N4/c1-3-5-6-13-11-10-7-9(4-2)16-12(10)15-8-14-11/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16)
InChIKeyDEHAXLRJOJWETQ-UHFFFAOYSA-N
XLogP2.73
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 155187441) is N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CCCCNc1ncnc2[nH]c(CC)cc12.
What is the InChIKey of N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is DEHAXLRJOJWETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-3-5-6-13-11-10-7-9(4-2)16-12(10)15-8-14-11/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16).
What are the key properties of N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 218.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155187441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).