4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine

C22H25FN4O — CID 112880403

IUPAC4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
SMILESCOCCCNc1cc(NCCc2ccc(F)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H25FN4O/c1-28-15-5-13-24-20-16-21(25-14-12-17-8-10-19(23)11-9-17)27-22(26-20)18-6-3-2-4-7-18/h2-4,6-11,16H,5,12-15H2,1H3,(H2,24,25,26,27)
InChIKeyXCGZTHVKSOOAGX-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.39
Rot. Bonds10

About 4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine

4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine (PubChem CID 112880403) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
PubChem CID112880403
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
SMILESCOCCCNc1cc(NCCc2ccc(F)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H25FN4O/c1-28-15-5-13-24-20-16-21(25-14-12-17-8-10-19(23)11-9-17)27-22(26-20)18-6-3-2-4-7-18/h2-4,6-11,16H,5,12-15H2,1H3,(H2,24,25,26,27)
InChIKeyXCGZTHVKSOOAGX-UHFFFAOYSA-N
XLogP4.39
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-methoxyethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880259
6-N-(3-methoxypropyl)-2-phenyl-4-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112880400
4-N-[2-(4-fluorophenyl)ethyl]-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879209
6-[2-(4-fluorophenyl)ethylamino]-N-(2-methoxyethyl)-2-phenylpyrimidine-4-carboxamide
CID 112853219
4-N-[(2-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
CID 112880393
6-(3-methoxypropylamino)-2-phenyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 112853304
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
CID 112880214
4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
CID 112880429
N-[(4-fluorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853112
4-N-tert-butyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-phenylpyrimidine-4,6-diamine
CID 112881490
N-cyclopropyl-6-[2-(4-fluorophenyl)ethylamino]-2-phenylpyrimidine-4-carboxamide
CID 112851870
6-hydrazinyl-N-(2-methoxyethyl)-2-phenylpyrimidin-4-amine
CID 112559970

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine (CID 112880403) is 4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine is COCCCNc1cc(NCCc2ccc(F)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine?
The InChIKey is XCGZTHVKSOOAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-28-15-5-13-24-20-16-21(25-14-12-17-8-10-19(23)11-9-17)27-22(26-20)18-6-3-2-4-7-18/h2-4,6-11,16H,5,12-15H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine?
4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine has a molecular weight of 380.47 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 112880403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).