6-ethyl-5-[3-(2-methoxy-5-phenylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine

C22H22N4O — CID 52949513

IUPAC6-ethyl-5-[3-(2-methoxy-5-phenylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2)ccc1OC
InChIInChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26)
InChIKeyLBQMRSNKEUNXMT-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.47
Rot. Bonds4

About 6-ethyl-5-[3-(2-methoxy-5-phenylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine

6-ethyl-5-[3-(2-methoxy-5-phenylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 52949513) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 6-ethyl-5-[3-(2-methoxy-5-phenylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[3-(2-methoxy-5-phenylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
PubChem CID52949513
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name6-ethyl-5-[3-(2-methoxy-5-phenylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2)ccc1OC
InChIInChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26)
InChIKeyLBQMRSNKEUNXMT-UHFFFAOYSA-N
XLogP3.47
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.47
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 6-ethyl-5-[3-(2-methoxy-5-phenylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[3-(2-methoxy-5-phenylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine (CID 52949513) is 6-ethyl-5-[3-(2-methoxy-5-phenylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[3-(2-methoxy-5-phenylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[3-(2-methoxy-5-phenylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2)ccc1OC.
What is the InChIKey of 6-ethyl-5-[3-(2-methoxy-5-phenylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is LBQMRSNKEUNXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26).
What are the key properties of 6-ethyl-5-[3-(2-methoxy-5-phenylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
6-ethyl-5-[3-(2-methoxy-5-phenylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 358.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[3-(2-methoxy-5-phenylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 52949513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).