5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine

C17H22FN5 — CID 68903360

IUPAC5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cccc(F)c2)c(NCCCN2CCCC2)n1
InChIInChI=1S/C17H22FN5/c18-14-6-3-5-13(11-14)15-12-21-17(19)22-16(15)20-7-4-10-23-8-1-2-9-23/h3,5-6,11-12H,1-2,4,7-10H2,(H3,19,20,21,22)
InChIKeyCGKSIFNGXQKVAV-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.76
Rot. Bonds6

About 5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine

5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 68903360) has the molecular formula C17H22FN5 and a molecular weight of 315.40 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
PubChem CID68903360
Molecular FormulaC17H22FN5
Molecular Weight315.40 g/mol
Exact Mass315.19
IUPAC Name5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cccc(F)c2)c(NCCCN2CCCC2)n1
InChIInChI=1S/C17H22FN5/c18-14-6-3-5-13(11-14)15-12-21-17(19)22-16(15)20-7-4-10-23-8-1-2-9-23/h3,5-6,11-12H,1-2,4,7-10H2,(H3,19,20,21,22)
InChIKeyCGKSIFNGXQKVAV-UHFFFAOYSA-N
XLogP2.76
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.76
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 5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine (CID 68903360) is 5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine is Nc1ncc(-c2cccc(F)c2)c(NCCCN2CCCC2)n1.
What is the InChIKey of 5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is CGKSIFNGXQKVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5/c18-14-6-3-5-13(11-14)15-12-21-17(19)22-16(15)20-7-4-10-23-8-1-2-9-23/h3,5-6,11-12H,1-2,4,7-10H2,(H3,19,20,21,22).
What are the key properties of 5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine?
5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 315.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68903360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).