2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one

C18H18N4O3 — CID 159864878

IUPAC2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ncc(Cc2cnc(CCc3ccc(O)cc3)[nH]c2=O)cn1
InChIInChI=1S/C18H18N4O3/c1-25-18-20-9-13(10-21-18)8-14-11-19-16(22-17(14)24)7-4-12-2-5-15(23)6-3-12/h2-3,5-6,9-11,23H,4,7-8H2,1H3,(H,19,22,24)
InChIKeyNRPKTRNASNNCOL-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.65
Rot. Bonds6

About 2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one

2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 159864878) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
PubChem CID159864878
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ncc(Cc2cnc(CCc3ccc(O)cc3)[nH]c2=O)cn1
InChIInChI=1S/C18H18N4O3/c1-25-18-20-9-13(10-21-18)8-14-11-19-16(22-17(14)24)7-4-12-2-5-15(23)6-3-12/h2-3,5-6,9-11,23H,4,7-8H2,1H3,(H,19,22,24)
InChIKeyNRPKTRNASNNCOL-UHFFFAOYSA-N
XLogP1.65
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one (CID 159864878) is 2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one is COc1ncc(Cc2cnc(CCc3ccc(O)cc3)[nH]c2=O)cn1.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is NRPKTRNASNNCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-25-18-20-9-13(10-21-18)8-14-11-19-16(22-17(14)24)7-4-12-2-5-15(23)6-3-12/h2-3,5-6,9-11,23H,4,7-8H2,1H3,(H,19,22,24).
What are the key properties of 2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 338.37 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 159864878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).