5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine

C22H22N4O — CID 25093369

IUPAC5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(-c2ccccc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIInChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
InChIKeyJPENSYBRTSIYGO-AWEZNQCLSA-N
MW358.45 g/mol
LogP3.78
Rot. Bonds3

About 5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine

5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 25093369) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
PubChem CID25093369
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(-c2ccccc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIInChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
InChIKeyJPENSYBRTSIYGO-AWEZNQCLSA-N
XLogP3.78
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine (CID 25093369) is 5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine is COc1cc(-c2ccccc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1.
What is the InChIKey of 5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is JPENSYBRTSIYGO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1.
What are the key properties of 5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine?
5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 358.45 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 25093369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).