5-[3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine

C24H26N4O — CID 25093363

IUPAC5-[3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(-c2c(C)cccc2C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIInChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)
InChIKeyXZXVRKHUCSXVBM-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.40
Rot. Bonds3

About 5-[3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine

5-[3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 25093363) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 5-[3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine
PubChem CID25093363
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name5-[3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(-c2c(C)cccc2C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIInChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)
InChIKeyXZXVRKHUCSXVBM-UHFFFAOYSA-N
XLogP4.40
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Ethyl-5-{3-[3-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149550
6-Ethyl-5-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 13926986
5-[3-[3-(3,5-Dimethylphenyl)-5-methoxy-phenyl]but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine
CID 25195124
5-[3-[3-Methoxy-5-(p-tolyl)phenyl]but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine
CID 25195125
5-(3-(2,5-Dimethoxyphenyl)prop-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine
CID 25058133
5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
CID 25093369
5-[(3s)-3-(2-Methoxybiphenyl-4-Yl)but-1-Yn-1-Yl]-6-Methylpyrimidine-2,4-Diamine
CID 25195365
5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
CID 44144378
5-((3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl)-6-methylpyrimidine-2,4-diamine
CID 44144379
5-((3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl)-6-methylpyrimidine-2,4-diamine
CID 44144380
6-Ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 71525312
5-[3-(3-Methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
CID 71560291

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine (CID 25093363) is 5-[3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine is COc1cc(-c2c(C)cccc2C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1.
What is the InChIKey of 5-[3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is XZXVRKHUCSXVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28).
What are the key properties of 5-[3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
5-[3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 386.50 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 25093363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).