2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one

C14H17N3O4 — CID 597783

IUPAC2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1cc(Cc2cnc(N)[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C14H17N3O4/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-16-14(15)17-13(9)18/h5-7H,4H2,1-3H3,(H3,15,16,17,18)
InChIKeyZKFZTBRMADDRMK-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.97
Rot. Bonds5

About 2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one

2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 597783) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID597783
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1cc(Cc2cnc(N)[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C14H17N3O4/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-16-14(15)17-13(9)18/h5-7H,4H2,1-3H3,(H3,15,16,17,18)
InChIKeyZKFZTBRMADDRMK-UHFFFAOYSA-N
XLogP0.97
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one (CID 597783) is 2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one is COc1cc(Cc2cnc(N)[nH]c2=O)cc(OC)c1OC.
What is the InChIKey of 2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is ZKFZTBRMADDRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-16-14(15)17-13(9)18/h5-7H,4H2,1-3H3,(H3,15,16,17,18).
What are the key properties of 2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 291.31 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 597783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).