2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine

C40H61ClN4 — CID 22768331

IUPAC2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine
SMILESCCCCCCCCCCCCN(c1ccccc1)c1cnc(Cl)nc1N(CCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C40H61ClN4/c1-3-5-7-9-11-13-15-17-19-27-33-44(36-29-23-21-24-30-36)38-35-42-40(41)43-39(38)45(37-31-25-22-26-32-37)34-28-20-18-16-14-12-10-8-6-4-2/h21-26,29-32,35H,3-20,27-28,33-34H2,1-2H3
InChIKeyGWLVUINQXWVSCC-UHFFFAOYSA-N
MW633.41 g/mol
LogP13.25
Rot. Bonds26

About 2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine

2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine (PubChem CID 22768331) has the molecular formula C40H61ClN4 and a molecular weight of 633.41 g/mol. Its IUPAC name is 2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine
PubChem CID22768331
Molecular FormulaC40H61ClN4
Molecular Weight633.41 g/mol
Exact Mass632.46
IUPAC Name2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine
SMILESCCCCCCCCCCCCN(c1ccccc1)c1cnc(Cl)nc1N(CCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C40H61ClN4/c1-3-5-7-9-11-13-15-17-19-27-33-44(36-29-23-21-24-30-36)38-35-42-40(41)43-39(38)45(37-31-25-22-26-32-37)34-28-20-18-16-14-12-10-8-6-4-2/h21-26,29-32,35H,3-20,27-28,33-34H2,1-2H3
InChIKeyGWLVUINQXWVSCC-UHFFFAOYSA-N
XLogP13.25
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.41
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine (CID 22768331) is 2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine is CCCCCCCCCCCCN(c1ccccc1)c1cnc(Cl)nc1N(CCCCCCCCCCCC)c1ccccc1.
What is the InChIKey of 2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine?
The InChIKey is GWLVUINQXWVSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61ClN4/c1-3-5-7-9-11-13-15-17-19-27-33-44(36-29-23-21-24-30-36)38-35-42-40(41)43-39(38)45(37-31-25-22-26-32-37)34-28-20-18-16-14-12-10-8-6-4-2/h21-26,29-32,35H,3-20,27-28,33-34H2,1-2H3.
What are the key properties of 2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine?
2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine has a molecular weight of 633.41 g/mol, XLogP of 13.25, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine is sourced from PubChem (CID 22768331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).