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

C21H21N5O — CID 57149550

IUPAC6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccncc2)c1
InChIInChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)
InChIKeyCOHGVYNMDPBQFR-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.87
Rot. Bonds4

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

6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 57149550) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
PubChem CID57149550
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccncc2)c1
InChIInChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)
InChIKeyCOHGVYNMDPBQFR-UHFFFAOYSA-N
XLogP2.87
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-methoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine (CID 57149550) is 6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccncc2)c1.
What is the InChIKey of 6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is COHGVYNMDPBQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26).
What are the key properties of 6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 359.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 57149550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).