5-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine

C21H28N8O2 — CID 50992060

IUPAC5-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1OCCCOc1cccc(-c2c(N)nc(N)nc2CC)c1
InChIInChI=1S/C21H28N8O2/c1-3-14-16(18(22)28-20(24)26-14)12-7-5-8-13(11-12)30-9-6-10-31-17-15(4-2)27-21(25)29-19(17)23/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H4,22,24,26,28)(H4,23,25,27,29)
InChIKeyIMDBCJZTZFNOKU-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.24
Rot. Bonds9

About 5-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine

5-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 50992060) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 5-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID50992060
Molecular FormulaC21H28N8O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name5-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1OCCCOc1cccc(-c2c(N)nc(N)nc2CC)c1
InChIInChI=1S/C21H28N8O2/c1-3-14-16(18(22)28-20(24)26-14)12-7-5-8-13(11-12)30-9-6-10-31-17-15(4-2)27-21(25)29-19(17)23/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H4,22,24,26,28)(H4,23,25,27,29)
InChIKeyIMDBCJZTZFNOKU-UHFFFAOYSA-N
XLogP2.24
TPSA174.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine (CID 50992060) is 5-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1OCCCOc1cccc(-c2c(N)nc(N)nc2CC)c1.
What is the InChIKey of 5-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is IMDBCJZTZFNOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O2/c1-3-14-16(18(22)28-20(24)26-14)12-7-5-8-13(11-12)30-9-6-10-31-17-15(4-2)27-21(25)29-19(17)23/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H4,22,24,26,28)(H4,23,25,27,29).
What are the key properties of 5-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine?
5-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 424.51 g/mol, XLogP of 2.24, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 50992060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).