2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one

C14H17N3O2 — CID 135459458

IUPAC2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one
SMILESCC(O)Cc1c(Cc2ccccc2)nc(N)[nH]c1=O
InChIInChI=1S/C14H17N3O2/c1-9(18)7-11-12(16-14(15)17-13(11)19)8-10-5-3-2-4-6-10/h2-6,9,18H,7-8H2,1H3,(H3,15,16,17,19)
InChIKeyYAYKAYPHJKGMSW-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.87
Rot. Bonds4

About 2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one

2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one (PubChem CID 135459458) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one
PubChem CID135459458
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one
SMILESCC(O)Cc1c(Cc2ccccc2)nc(N)[nH]c1=O
InChIInChI=1S/C14H17N3O2/c1-9(18)7-11-12(16-14(15)17-13(11)19)8-10-5-3-2-4-6-10/h2-6,9,18H,7-8H2,1H3,(H3,15,16,17,19)
InChIKeyYAYKAYPHJKGMSW-UHFFFAOYSA-N
XLogP0.87
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one (CID 135459458) is 2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one is CC(O)Cc1c(Cc2ccccc2)nc(N)[nH]c1=O.
What is the InChIKey of 2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one?
The InChIKey is YAYKAYPHJKGMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9(18)7-11-12(16-14(15)17-13(11)19)8-10-5-3-2-4-6-10/h2-6,9,18H,7-8H2,1H3,(H3,15,16,17,19).
What are the key properties of 2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one?
2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one has a molecular weight of 259.31 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135459458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).