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

C19H28ClN5 — CID 134511939

IUPAC4-N-(3-aminopropyl)-5-chloro-2-N-(4-hexylphenyl)pyrimidine-2,4-diamine
SMILESCCCCCCc1ccc(Nc2ncc(Cl)c(NCCCN)n2)cc1
InChIInChI=1S/C19H28ClN5/c1-2-3-4-5-7-15-8-10-16(11-9-15)24-19-23-14-17(20)18(25-19)22-13-6-12-21/h8-11,14H,2-7,12-13,21H2,1H3,(H2,22,23,24,25)
InChIKeyIUFVUIXKWVUXCQ-UHFFFAOYSA-N
MW361.92 g/mol
LogP4.76
Rot. Bonds11

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

4-N-(3-aminopropyl)-5-chloro-2-N-(4-hexylphenyl)pyrimidine-2,4-diamine (PubChem CID 134511939) has the molecular formula C19H28ClN5 and a molecular weight of 361.92 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-5-chloro-2-N-(4-hexylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-5-chloro-2-N-(4-hexylphenyl)pyrimidine-2,4-diamine
PubChem CID134511939
Molecular FormulaC19H28ClN5
Molecular Weight361.92 g/mol
Exact Mass361.20
IUPAC Name4-N-(3-aminopropyl)-5-chloro-2-N-(4-hexylphenyl)pyrimidine-2,4-diamine
SMILESCCCCCCc1ccc(Nc2ncc(Cl)c(NCCCN)n2)cc1
InChIInChI=1S/C19H28ClN5/c1-2-3-4-5-7-15-8-10-16(11-9-15)24-19-23-14-17(20)18(25-19)22-13-6-12-21/h8-11,14H,2-7,12-13,21H2,1H3,(H2,22,23,24,25)
InChIKeyIUFVUIXKWVUXCQ-UHFFFAOYSA-N
XLogP4.76
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.92
LogP ≤ 54.76
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-hexylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-5-chloro-2-N-(4-hexylphenyl)pyrimidine-2,4-diamine (CID 134511939) is 4-N-(3-aminopropyl)-5-chloro-2-N-(4-hexylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-5-chloro-2-N-(4-hexylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-5-chloro-2-N-(4-hexylphenyl)pyrimidine-2,4-diamine is CCCCCCc1ccc(Nc2ncc(Cl)c(NCCCN)n2)cc1.
What is the InChIKey of 4-N-(3-aminopropyl)-5-chloro-2-N-(4-hexylphenyl)pyrimidine-2,4-diamine?
The InChIKey is IUFVUIXKWVUXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN5/c1-2-3-4-5-7-15-8-10-16(11-9-15)24-19-23-14-17(20)18(25-19)22-13-6-12-21/h8-11,14H,2-7,12-13,21H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-(3-aminopropyl)-5-chloro-2-N-(4-hexylphenyl)pyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-5-chloro-2-N-(4-hexylphenyl)pyrimidine-2,4-diamine has a molecular weight of 361.92 g/mol, XLogP of 4.76, 11 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-hexylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134511939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).