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

C14H15ClF3N5 — CID 21080865

IUPAC4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc(Cl)cc2)ncc1C(F)(F)F
InChIInChI=1S/C14H15ClF3N5/c15-9-2-4-10(5-3-9)22-13-21-8-11(14(16,17)18)12(23-13)20-7-1-6-19/h2-5,8H,1,6-7,19H2,(H2,20,21,22,23)
InChIKeyHQHYETABXFFLSI-UHFFFAOYSA-N
MW345.76 g/mol
LogP3.65
Rot. Bonds6

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

4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 21080865) has the molecular formula C14H15ClF3N5 and a molecular weight of 345.76 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID21080865
Molecular FormulaC14H15ClF3N5
Molecular Weight345.76 g/mol
Exact Mass345.10
IUPAC Name4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc(Cl)cc2)ncc1C(F)(F)F
InChIInChI=1S/C14H15ClF3N5/c15-9-2-4-10(5-3-9)22-13-21-8-11(14(16,17)18)12(23-13)20-7-1-6-19/h2-5,8H,1,6-7,19H2,(H2,20,21,22,23)
InChIKeyHQHYETABXFFLSI-UHFFFAOYSA-N
XLogP3.65
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 53.65
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-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 21080865) is 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is NCCCNc1nc(Nc2ccc(Cl)cc2)ncc1C(F)(F)F.
What is the InChIKey of 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is HQHYETABXFFLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N5/c15-9-2-4-10(5-3-9)22-13-21-8-11(14(16,17)18)12(23-13)20-7-1-6-19/h2-5,8H,1,6-7,19H2,(H2,20,21,22,23).
What are the key properties of 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 345.76 g/mol, XLogP of 3.65, 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-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 21080865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).