7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C18H23N5 — CID 163584990

IUPAC7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC=C1Cc2c(N)nc(NCCCC)nc2N1Cc1ccccc1
InChIInChI=1S/C18H23N5/c1-3-4-10-20-18-21-16(19)15-11-13(2)23(17(15)22-18)12-14-8-6-5-7-9-14/h5-9H,2-4,10-12H2,1H3,(H3,19,20,21,22)
InChIKeyGSYVCCCGFHPXHL-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.35
Rot. Bonds6

About 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 163584990) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID163584990
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC=C1Cc2c(N)nc(NCCCC)nc2N1Cc1ccccc1
InChIInChI=1S/C18H23N5/c1-3-4-10-20-18-21-16(19)15-11-13(2)23(17(15)22-18)12-14-8-6-5-7-9-14/h5-9H,2-4,10-12H2,1H3,(H3,19,20,21,22)
InChIKeyGSYVCCCGFHPXHL-UHFFFAOYSA-N
XLogP3.35
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 163584990) is 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is C=C1Cc2c(N)nc(NCCCC)nc2N1Cc1ccccc1.
What is the InChIKey of 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is GSYVCCCGFHPXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-3-4-10-20-18-21-16(19)15-11-13(2)23(17(15)22-18)12-14-8-6-5-7-9-14/h5-9H,2-4,10-12H2,1H3,(H3,19,20,21,22).
What are the key properties of 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 309.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 163584990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).