6-amino-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-1-ethylpyrimidine-2,4-dione

C15H18F2N4O3 — CID 110923162

IUPAC6-amino-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-1-ethylpyrimidine-2,4-dione
SMILESCCn1c(N)c(N(C)CC(O)c2ccc(F)c(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C15H18F2N4O3/c1-3-21-13(18)12(14(23)19-15(21)24)20(2)7-11(22)8-4-5-9(16)10(17)6-8/h4-6,11,22H,3,7,18H2,1-2H3,(H,19,23,24)
InChIKeyYQKXLEUHXQHWGI-UHFFFAOYSA-N
MW340.33 g/mol
LogP0.59
Rot. Bonds5

About 6-amino-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-1-ethylpyrimidine-2,4-dione

6-amino-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-1-ethylpyrimidine-2,4-dione (PubChem CID 110923162) has the molecular formula C15H18F2N4O3 and a molecular weight of 340.33 g/mol. Its IUPAC name is 6-amino-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-1-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-1-ethylpyrimidine-2,4-dione
PubChem CID110923162
Molecular FormulaC15H18F2N4O3
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name6-amino-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-1-ethylpyrimidine-2,4-dione
SMILESCCn1c(N)c(N(C)CC(O)c2ccc(F)c(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C15H18F2N4O3/c1-3-21-13(18)12(14(23)19-15(21)24)20(2)7-11(22)8-4-5-9(16)10(17)6-8/h4-6,11,22H,3,7,18H2,1-2H3,(H,19,23,24)
InChIKeyYQKXLEUHXQHWGI-UHFFFAOYSA-N
XLogP0.59
TPSA104.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-1-ethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-1-ethylpyrimidine-2,4-dione (CID 110923162) is 6-amino-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-1-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-1-ethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-1-ethylpyrimidine-2,4-dione is CCn1c(N)c(N(C)CC(O)c2ccc(F)c(F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-1-ethylpyrimidine-2,4-dione?
The InChIKey is YQKXLEUHXQHWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O3/c1-3-21-13(18)12(14(23)19-15(21)24)20(2)7-11(22)8-4-5-9(16)10(17)6-8/h4-6,11,22H,3,7,18H2,1-2H3,(H,19,23,24).
What are the key properties of 6-amino-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-1-ethylpyrimidine-2,4-dione?
6-amino-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-1-ethylpyrimidine-2,4-dione has a molecular weight of 340.33 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-1-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 110923162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).