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

C15H20ClN5 — CID 134511920

IUPAC4-N-(3-aminopropyl)-5-chloro-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine
SMILESCCc1ccc(Nc2ncc(Cl)c(NCCCN)n2)cc1
InChIInChI=1S/C15H20ClN5/c1-2-11-4-6-12(7-5-11)20-15-19-10-13(16)14(21-15)18-9-3-8-17/h4-7,10H,2-3,8-9,17H2,1H3,(H2,18,19,20,21)
InChIKeyBMTCUOGIUBLWDI-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.20
Rot. Bonds7

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

4-N-(3-aminopropyl)-5-chloro-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine (PubChem CID 134511920) has the molecular formula C15H20ClN5 and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-5-chloro-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-5-chloro-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine
PubChem CID134511920
Molecular FormulaC15H20ClN5
Molecular Weight305.81 g/mol
Exact Mass305.14
IUPAC Name4-N-(3-aminopropyl)-5-chloro-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine
SMILESCCc1ccc(Nc2ncc(Cl)c(NCCCN)n2)cc1
InChIInChI=1S/C15H20ClN5/c1-2-11-4-6-12(7-5-11)20-15-19-10-13(16)14(21-15)18-9-3-8-17/h4-7,10H,2-3,8-9,17H2,1H3,(H2,18,19,20,21)
InChIKeyBMTCUOGIUBLWDI-UHFFFAOYSA-N
XLogP3.20
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.20
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-ethylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-5-chloro-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine (CID 134511920) is 4-N-(3-aminopropyl)-5-chloro-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-5-chloro-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-5-chloro-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine is CCc1ccc(Nc2ncc(Cl)c(NCCCN)n2)cc1.
What is the InChIKey of 4-N-(3-aminopropyl)-5-chloro-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine?
The InChIKey is BMTCUOGIUBLWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5/c1-2-11-4-6-12(7-5-11)20-15-19-10-13(16)14(21-15)18-9-3-8-17/h4-7,10H,2-3,8-9,17H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-N-(3-aminopropyl)-5-chloro-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-5-chloro-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine has a molecular weight of 305.81 g/mol, XLogP of 3.20, 7 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-ethylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134511920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).