4-N-(3-aminopropyl)-5-chloro-2-N-(4-pentylphenyl)pyrimidine-2,4-diamine

C18H26ClN5 — CID 134511932

IUPAC4-N-(3-aminopropyl)-5-chloro-2-N-(4-pentylphenyl)pyrimidine-2,4-diamine
SMILESCCCCCc1ccc(Nc2ncc(Cl)c(NCCCN)n2)cc1
InChIInChI=1S/C18H26ClN5/c1-2-3-4-6-14-7-9-15(10-8-14)23-18-22-13-16(19)17(24-18)21-12-5-11-20/h7-10,13H,2-6,11-12,20H2,1H3,(H2,21,22,23,24)
InChIKeyGTBRTCUACLEJSV-UHFFFAOYSA-N
MW347.89 g/mol
LogP4.37
Rot. Bonds10

About 4-N-(3-aminopropyl)-5-chloro-2-N-(4-pentylphenyl)pyrimidine-2,4-diamine

4-N-(3-aminopropyl)-5-chloro-2-N-(4-pentylphenyl)pyrimidine-2,4-diamine (PubChem CID 134511932) has the molecular formula C18H26ClN5 and a molecular weight of 347.89 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-5-chloro-2-N-(4-pentylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-5-chloro-2-N-(4-pentylphenyl)pyrimidine-2,4-diamine
PubChem CID134511932
Molecular FormulaC18H26ClN5
Molecular Weight347.89 g/mol
Exact Mass347.19
IUPAC Name4-N-(3-aminopropyl)-5-chloro-2-N-(4-pentylphenyl)pyrimidine-2,4-diamine
SMILESCCCCCc1ccc(Nc2ncc(Cl)c(NCCCN)n2)cc1
InChIInChI=1S/C18H26ClN5/c1-2-3-4-6-14-7-9-15(10-8-14)23-18-22-13-16(19)17(24-18)21-12-5-11-20/h7-10,13H,2-6,11-12,20H2,1H3,(H2,21,22,23,24)
InChIKeyGTBRTCUACLEJSV-UHFFFAOYSA-N
XLogP4.37
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 54.37
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)-5-chloro-2-N-(4-pentylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-5-chloro-2-N-(4-pentylphenyl)pyrimidine-2,4-diamine (CID 134511932) is 4-N-(3-aminopropyl)-5-chloro-2-N-(4-pentylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-5-chloro-2-N-(4-pentylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-5-chloro-2-N-(4-pentylphenyl)pyrimidine-2,4-diamine is CCCCCc1ccc(Nc2ncc(Cl)c(NCCCN)n2)cc1.
What is the InChIKey of 4-N-(3-aminopropyl)-5-chloro-2-N-(4-pentylphenyl)pyrimidine-2,4-diamine?
The InChIKey is GTBRTCUACLEJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5/c1-2-3-4-6-14-7-9-15(10-8-14)23-18-22-13-16(19)17(24-18)21-12-5-11-20/h7-10,13H,2-6,11-12,20H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-(3-aminopropyl)-5-chloro-2-N-(4-pentylphenyl)pyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-5-chloro-2-N-(4-pentylphenyl)pyrimidine-2,4-diamine has a molecular weight of 347.89 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminopropyl)-5-chloro-2-N-(4-pentylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134511932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).