5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one

C16H19N3O4 — CID 713817

IUPAC5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(=O)c1ccc(OC(C)C)c(Cc2c(O)nc(N)[nH]c2=O)c1
InChIInChI=1S/C16H19N3O4/c1-8(2)23-13-5-4-10(9(3)20)6-11(13)7-12-14(21)18-16(17)19-15(12)22/h4-6,8H,7H2,1-3H3,(H4,17,18,19,21,22)
InChIKeyRVMGQMNZHRXHPE-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.64
Rot. Bonds5

About 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one

5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 713817) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one
PubChem CID713817
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(=O)c1ccc(OC(C)C)c(Cc2c(O)nc(N)[nH]c2=O)c1
InChIInChI=1S/C16H19N3O4/c1-8(2)23-13-5-4-10(9(3)20)6-11(13)7-12-14(21)18-16(17)19-15(12)22/h4-6,8H,7H2,1-3H3,(H4,17,18,19,21,22)
InChIKeyRVMGQMNZHRXHPE-UHFFFAOYSA-N
XLogP1.64
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one (CID 713817) is 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one is CC(=O)c1ccc(OC(C)C)c(Cc2c(O)nc(N)[nH]c2=O)c1.
What is the InChIKey of 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is RVMGQMNZHRXHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-8(2)23-13-5-4-10(9(3)20)6-11(13)7-12-14(21)18-16(17)19-15(12)22/h4-6,8H,7H2,1-3H3,(H4,17,18,19,21,22).
What are the key properties of 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one?
5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 317.35 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 713817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).