5-amino-4-[amino-[(4-methoxyphenyl)methyl]amino]-2-(4-bromo-2-ethoxyphenyl)-1H-pyrimidin-6-one

C20H22BrN5O3 — CID 154661705

IUPAC5-amino-4-[amino-[(4-methoxyphenyl)methyl]amino]-2-(4-bromo-2-ethoxyphenyl)-1H-pyrimidin-6-one
SMILESCCOc1cc(Br)ccc1-c1nc(N(N)Cc2ccc(OC)cc2)c(N)c(=O)[nH]1
InChIInChI=1S/C20H22BrN5O3/c1-3-29-16-10-13(21)6-9-15(16)18-24-19(17(22)20(27)25-18)26(23)11-12-4-7-14(28-2)8-5-12/h4-10H,3,11,22-23H2,1-2H3,(H,24,25,27)
InChIKeyQAZJFSJORCPONP-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.07
Rot. Bonds7

About 5-amino-4-[amino-[(4-methoxyphenyl)methyl]amino]-2-(4-bromo-2-ethoxyphenyl)-1H-pyrimidin-6-one

5-amino-4-[amino-[(4-methoxyphenyl)methyl]amino]-2-(4-bromo-2-ethoxyphenyl)-1H-pyrimidin-6-one (PubChem CID 154661705) has the molecular formula C20H22BrN5O3 and a molecular weight of 460.33 g/mol. Its IUPAC name is 5-amino-4-[amino-[(4-methoxyphenyl)methyl]amino]-2-(4-bromo-2-ethoxyphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[amino-[(4-methoxyphenyl)methyl]amino]-2-(4-bromo-2-ethoxyphenyl)-1H-pyrimidin-6-one
PubChem CID154661705
Molecular FormulaC20H22BrN5O3
Molecular Weight460.33 g/mol
Exact Mass459.09
IUPAC Name5-amino-4-[amino-[(4-methoxyphenyl)methyl]amino]-2-(4-bromo-2-ethoxyphenyl)-1H-pyrimidin-6-one
SMILESCCOc1cc(Br)ccc1-c1nc(N(N)Cc2ccc(OC)cc2)c(N)c(=O)[nH]1
InChIInChI=1S/C20H22BrN5O3/c1-3-29-16-10-13(21)6-9-15(16)18-24-19(17(22)20(27)25-18)26(23)11-12-4-7-14(28-2)8-5-12/h4-10H,3,11,22-23H2,1-2H3,(H,24,25,27)
InChIKeyQAZJFSJORCPONP-UHFFFAOYSA-N
XLogP3.07
TPSA119.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[amino-[(4-methoxyphenyl)methyl]amino]-2-(4-bromo-2-ethoxyphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[amino-[(4-methoxyphenyl)methyl]amino]-2-(4-bromo-2-ethoxyphenyl)-1H-pyrimidin-6-one (CID 154661705) is 5-amino-4-[amino-[(4-methoxyphenyl)methyl]amino]-2-(4-bromo-2-ethoxyphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[amino-[(4-methoxyphenyl)methyl]amino]-2-(4-bromo-2-ethoxyphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[amino-[(4-methoxyphenyl)methyl]amino]-2-(4-bromo-2-ethoxyphenyl)-1H-pyrimidin-6-one is CCOc1cc(Br)ccc1-c1nc(N(N)Cc2ccc(OC)cc2)c(N)c(=O)[nH]1.
What is the InChIKey of 5-amino-4-[amino-[(4-methoxyphenyl)methyl]amino]-2-(4-bromo-2-ethoxyphenyl)-1H-pyrimidin-6-one?
The InChIKey is QAZJFSJORCPONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O3/c1-3-29-16-10-13(21)6-9-15(16)18-24-19(17(22)20(27)25-18)26(23)11-12-4-7-14(28-2)8-5-12/h4-10H,3,11,22-23H2,1-2H3,(H,24,25,27).
What are the key properties of 5-amino-4-[amino-[(4-methoxyphenyl)methyl]amino]-2-(4-bromo-2-ethoxyphenyl)-1H-pyrimidin-6-one?
5-amino-4-[amino-[(4-methoxyphenyl)methyl]amino]-2-(4-bromo-2-ethoxyphenyl)-1H-pyrimidin-6-one has a molecular weight of 460.33 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[amino-[(4-methoxyphenyl)methyl]amino]-2-(4-bromo-2-ethoxyphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 154661705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).