1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanol

C21H25N5O — CID 11523411

IUPAC1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanol
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(C)O)cc2)cc1
InChIInChI=1S/C21H25N5O/c1-3-18-19(20(22)26-21(23)25-18)16-8-10-17(11-9-16)24-12-14-4-6-15(7-5-14)13(2)27/h4-11,13,24,27H,3,12H2,1-2H3,(H4,22,23,25,26)
InChIKeyKXKYKXBERNRULI-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.54
Rot. Bonds6

About 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanol

1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanol (PubChem CID 11523411) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanol
PubChem CID11523411
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanol
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(C)O)cc2)cc1
InChIInChI=1S/C21H25N5O/c1-3-18-19(20(22)26-21(23)25-18)16-8-10-17(11-9-16)24-12-14-4-6-15(7-5-14)13(2)27/h4-11,13,24,27H,3,12H2,1-2H3,(H4,22,23,25,26)
InChIKeyKXKYKXBERNRULI-UHFFFAOYSA-N
XLogP3.54
TPSA110.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanol?
The IUPAC name of 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanol (CID 11523411) is 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanol.
What is the SMILES notation for 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanol?
The canonical SMILES for 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanol is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(C)O)cc2)cc1.
What is the InChIKey of 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanol?
The InChIKey is KXKYKXBERNRULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-3-18-19(20(22)26-21(23)25-18)16-8-10-17(11-9-16)24-12-14-4-6-15(7-5-14)13(2)27/h4-11,13,24,27H,3,12H2,1-2H3,(H4,22,23,25,26).
What are the key properties of 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanol?
1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanol has a molecular weight of 363.47 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]methyl]phenyl]ethanol is sourced from PubChem (CID 11523411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).