4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine

C22H26N4O — CID 112880429

IUPAC4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
SMILESCOCCCNc1cc(Nc2ccc(C)c(C)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H26N4O/c1-16-10-11-19(14-17(16)2)24-21-15-20(23-12-7-13-27-3)25-22(26-21)18-8-5-4-6-9-18/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H2,23,24,25,26)
InChIKeyBSCFLCOTBBYDEE-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.95
Rot. Bonds8

About 4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine

4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine (PubChem CID 112880429) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
PubChem CID112880429
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
SMILESCOCCCNc1cc(Nc2ccc(C)c(C)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H26N4O/c1-16-10-11-19(14-17(16)2)24-21-15-20(23-12-7-13-27-3)25-22(26-21)18-8-5-4-6-9-18/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H2,23,24,25,26)
InChIKeyBSCFLCOTBBYDEE-UHFFFAOYSA-N
XLogP4.95
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.95
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-(3-methoxypropyl)-2-phenyl-4-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112880400
4-N-(3,4-dimethylphenyl)-2-phenyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112881441
4-N-(3-bromophenyl)-6-N-(2-methoxyethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880351
4-N-[(2-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
CID 112880393
N-[4-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112880342
4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
CID 112880403
methyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate
CID 112880344
6-N-(2-methoxyethyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylpyrimidine-4,6-diamine
CID 112880373
4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193213
2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886076
6-hydrazinyl-N-(2-methoxyethyl)-2-phenylpyrimidin-4-amine
CID 112559970
6-N-[3-(dimethylamino)propyl]-4-N-(3-methoxyphenyl)-2-phenylpyrimidine-4,6-diamine
CID 112880900

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine (CID 112880429) is 4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine is COCCCNc1cc(Nc2ccc(C)c(C)c2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine?
The InChIKey is BSCFLCOTBBYDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-16-10-11-19(14-17(16)2)24-21-15-20(23-12-7-13-27-3)25-22(26-21)18-8-5-4-6-9-18/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine?
4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine has a molecular weight of 362.48 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 112880429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).