4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine

C13H15ClFN5 — CID 134511924

IUPAC4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc(Cl)cc2)ncc1F
InChIInChI=1S/C13H15ClFN5/c14-9-2-4-10(5-3-9)19-13-18-8-11(15)12(20-13)17-7-1-6-16/h2-5,8H,1,6-7,16H2,(H2,17,18,19,20)
InChIKeyPKBKHVFEWJTHKR-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.77
Rot. Bonds6

About 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine

4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 134511924) has the molecular formula C13H15ClFN5 and a molecular weight of 295.75 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine
PubChem CID134511924
Molecular FormulaC13H15ClFN5
Molecular Weight295.75 g/mol
Exact Mass295.10
IUPAC Name4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc(Cl)cc2)ncc1F
InChIInChI=1S/C13H15ClFN5/c14-9-2-4-10(5-3-9)19-13-18-8-11(15)12(20-13)17-7-1-6-16/h2-5,8H,1,6-7,16H2,(H2,17,18,19,20)
InChIKeyPKBKHVFEWJTHKR-UHFFFAOYSA-N
XLogP2.77
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.77
H-Bond Donors ≤ 53
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 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine (CID 134511924) is 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine is NCCCNc1nc(Nc2ccc(Cl)cc2)ncc1F.
What is the InChIKey of 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is PKBKHVFEWJTHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN5/c14-9-2-4-10(5-3-9)19-13-18-8-11(15)12(20-13)17-7-1-6-16/h2-5,8H,1,6-7,16H2,(H2,17,18,19,20).
What are the key properties of 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 295.75 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 134511924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).