4-N-(3-aminopropyl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine

C14H17ClFN5 — CID 134511917

IUPAC4-N-(3-aminopropyl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(F)c(Cl)c2)nc1NCCCN
InChIInChI=1S/C14H17ClFN5/c1-9-8-19-14(21-13(9)18-6-2-5-17)20-10-3-4-12(16)11(15)7-10/h3-4,7-8H,2,5-6,17H2,1H3,(H2,18,19,20,21)
InChIKeyPSEAYTBVCAQFQH-UHFFFAOYSA-N
MW309.78 g/mol
LogP3.08
Rot. Bonds6

About 4-N-(3-aminopropyl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine

4-N-(3-aminopropyl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine (PubChem CID 134511917) has the molecular formula C14H17ClFN5 and a molecular weight of 309.78 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine
PubChem CID134511917
Molecular FormulaC14H17ClFN5
Molecular Weight309.78 g/mol
Exact Mass309.12
IUPAC Name4-N-(3-aminopropyl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(F)c(Cl)c2)nc1NCCCN
InChIInChI=1S/C14H17ClFN5/c1-9-8-19-14(21-13(9)18-6-2-5-17)20-10-3-4-12(16)11(15)7-10/h3-4,7-8H,2,5-6,17H2,1H3,(H2,18,19,20,21)
InChIKeyPSEAYTBVCAQFQH-UHFFFAOYSA-N
XLogP3.08
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 53.08
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-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine (CID 134511917) is 4-N-(3-aminopropyl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(F)c(Cl)c2)nc1NCCCN.
What is the InChIKey of 4-N-(3-aminopropyl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine?
The InChIKey is PSEAYTBVCAQFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN5/c1-9-8-19-14(21-13(9)18-6-2-5-17)20-10-3-4-12(16)11(15)7-10/h3-4,7-8H,2,5-6,17H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-N-(3-aminopropyl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 309.78 g/mol, XLogP of 3.08, 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-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 134511917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).