4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine

C32H38N6O — CID 11398317

IUPAC4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine
SMILESCCN(CCNCCN1CCOCC1)c1ccc(Nc2cc(-c3cccc(-c4ccccc4)c3)ncn2)cc1
InChIInChI=1S/C32H38N6O/c1-2-38(18-16-33-15-17-37-19-21-39-22-20-37)30-13-11-29(12-14-30)36-32-24-31(34-25-35-32)28-10-6-9-27(23-28)26-7-4-3-5-8-26/h3-14,23-25,33H,2,15-22H2,1H3,(H,34,35,36)
InChIKeyVMBLQTOTGXVBAH-UHFFFAOYSA-N
MW522.70 g/mol
LogP5.30
Rot. Bonds12

About 4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine

4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine (PubChem CID 11398317) has the molecular formula C32H38N6O and a molecular weight of 522.70 g/mol. Its IUPAC name is 4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine
PubChem CID11398317
Molecular FormulaC32H38N6O
Molecular Weight522.70 g/mol
Exact Mass522.31
IUPAC Name4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine
SMILESCCN(CCNCCN1CCOCC1)c1ccc(Nc2cc(-c3cccc(-c4ccccc4)c3)ncn2)cc1
InChIInChI=1S/C32H38N6O/c1-2-38(18-16-33-15-17-37-19-21-39-22-20-37)30-13-11-29(12-14-30)36-32-24-31(34-25-35-32)28-10-6-9-27(23-28)26-7-4-3-5-8-26/h3-14,23-25,33H,2,15-22H2,1H3,(H,34,35,36)
InChIKeyVMBLQTOTGXVBAH-UHFFFAOYSA-N
XLogP5.30
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane
CID 91171853
N-[4-(morpholin-4-ylmethyl)phenyl]-6-phenylpyrimidin-4-amine
CID 108773217
4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]-4-N-tritiophosphanylbenzene-1,4-diamine
CID 59035129
N-(3-morpholin-4-ylpropyl)-3-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 50783731
6-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 117080618
N-[4-(diethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)propanamide
CID 109016821
4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134957
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783465
4-N-[4-(diethylamino)phenyl]pyrimidine-4,6-diamine
CID 66669959
6-N-[4-(diethylamino)phenyl]-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112865025
N,N-dimethyl-6-[3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]phenyl]pyrimidin-4-amine
CID 29150663
4-N-(2-ethyl-6-methylphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine
CID 112857635

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine (CID 11398317) is 4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine is CCN(CCNCCN1CCOCC1)c1ccc(Nc2cc(-c3cccc(-c4ccccc4)c3)ncn2)cc1.
What is the InChIKey of 4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine?
The InChIKey is VMBLQTOTGXVBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O/c1-2-38(18-16-33-15-17-37-19-21-39-22-20-37)30-13-11-29(12-14-30)36-32-24-31(34-25-35-32)28-10-6-9-27(23-28)26-7-4-3-5-8-26/h3-14,23-25,33H,2,15-22H2,1H3,(H,34,35,36).
What are the key properties of 4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine?
4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine has a molecular weight of 522.70 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 11398317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).