4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine

C21H24FN5 — CID 112936129

IUPAC4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine
SMILESCN(C)CCCNc1cc(-c2ccccc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H24FN5/c1-27(2)14-6-13-23-20-15-19(16-7-4-3-5-8-16)25-21(26-20)24-18-11-9-17(22)10-12-18/h3-5,7-12,15H,6,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyHZMDNRMJQRVHEA-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.39
Rot. Bonds8

About 4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine

4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 112936129) has the molecular formula C21H24FN5 and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID112936129
Molecular FormulaC21H24FN5
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Name4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine
SMILESCN(C)CCCNc1cc(-c2ccccc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H24FN5/c1-27(2)14-6-13-23-20-15-19(16-7-4-3-5-8-16)25-21(26-20)24-18-11-9-17(22)10-12-18/h3-5,7-12,15H,6,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyHZMDNRMJQRVHEA-UHFFFAOYSA-N
XLogP4.39
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
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

4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936139
2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
CID 112936136
4-N-[2-(dimethylamino)ethyl]-2-N-(4-methylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112935835
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935858
4-N-[3-(dimethylamino)propyl]-2-N-(2,5-dimethylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936116
4-N-[2-(dimethylamino)ethyl]-2-N-(3,5-dimethylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112935842
4-N-(4-fluorophenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935315
4-N-(4-tert-butylphenyl)-2-N-[2-(dimethylamino)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935970
4-N-[3-(dimethylamino)propyl]-2-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112936076
2-N-(4-tert-butylphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935198
4-N-[2-(dimethylamino)ethyl]-2-N-(2-ethoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112935869
4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
CID 112936235

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine (CID 112936129) is 4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine is CN(C)CCCNc1cc(-c2ccccc2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is HZMDNRMJQRVHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5/c1-27(2)14-6-13-23-20-15-19(16-7-4-3-5-8-16)25-21(26-20)24-18-11-9-17(22)10-12-18/h3-5,7-12,15H,6,13-14H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine?
4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 365.46 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(dimethylamino)propyl]-2-N-(4-fluorophenyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112936129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).